text:
yellow luminescence, and phosphors based on this host material have much less blue absorption than other phosphors. We used crystal structure analysis to determine the origin of the desired luminescence, and we used (Ca(1-x-y,)Sr(x,)Eu(y))(7)(SiO(3))(6)Cl(2) and a blue-emitting phosphor in combination with a violet chip to fabricate glareless white light-emitting diodes that have large emission areas and are suitable for general illumination.},
  file = {/Users/shyue/Zotero/storage/7ZUQLBT4/2012 - Daicho et al. - Nature Communications.pdf},
  journal = {Nature Communications},
  pmid = {23072802}
}

@article{daltonThermodynamicsLithiumTiO2012,
  title = {Thermodynamics of {{Lithium}} in {{TiO}} 2 ({{B}}) from {{First Principles}}},
  author = {Dalton, Andrew S and Belak, Anna A and {Van der Ven}, Anton},
  year = {2012},
  month = apr,
  volume = {2},
  pages = {120424062114009},
  issn = {0897-4756},
  doi = {10.1021/cm203283v},
  abstract = {We use first-principles density functional theory (DFT) calculations combined with statistical mechanical techniques based on the cluster expansion method and Monte Carlo simulations to predict the lithium site occupancies, voltage curves, and phase diagram for TiO2(B), a candidate anode material for lithium ion batteries. We find that Li intercalation is thermodynamically favorable up to a Li/Ti ratio of 1.25, higher than the theoretical maximum usually assumed for TiO2. The calculated phase diagram at 300 K contains three first-order phase transformations corresponding to major changes in the favored intercalation sites at increasing Li concentrations. Calculations based on DFT predict the stability of a new Li site at high Li concentrations in TiO2(B) and the occurrence of a dramatic site-inversion as Li is added to the host.},
  file = {/Users/shyue/Zotero/storage/S4NVEB2I/2012 - Dalton, Belak, Van der Ven - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {b,cluster expansion,intercalation,lithium,monte carlo,tio 2,titanium dioxide},
  number = {x}
}

@article{danielsonCombinatorialApproachDiscovery1997,
  title = {A Combinatorial Approach to the Discovery and Optimization of Luminescent Materials},
  author = {Danielson, Earl and Golden, Josh H and Mcfarland, Eric W},
  year = {1997},
  volume = {389},
  pages = {944--948},
  abstract = {Combinatorial synthesis and screening of very large numbers of organic compounds has been widely applied in the pharma- ceutical industry for drug discovery1 . Recently, combinatorial arrays of inorganic materials with known or potential super- conductivity2 and giant magnetoresistance3 have been synthesized and screened. The combinatorial approach is particularly well suited to ternary and higher-order inorganic materials, for which efforts to predict basic properties have been unsuccessful4 . Here we describe an automated combinatorial method for synthesizing and characterizing thin-film libraries of up to 25,000 different materials, on a three-inch-diameter substrate, as candidates for new phosphors. The discovery and development of new compounds for ultraviolet-excited phosphors is of great importance for the development of flat-panel displays5 and lighting6 . As there are no reliable theories to predict the relation between composition and phosphor colour and efficiency, the less than 100 useful commercial phosphor materials have been discovered through one-by-one serial synthesis and testing7,8 . Our approach, in contrast, offers rapid screening of many composi- tions, and it has enabled us to identify a new red phosphor, Y0.845Al0.070La0.060Eu0.025VO4, which has a quantum efficiency comparable or superior to those of existing commercial red phosphors.},
  file = {/Users/shyue/Zotero/storage/9Q6YKG2P/1997 - Danielson, Golden, Mcfarland - Nature.pdf},
  journal = {Nature},
  number = {October}
}

@article{danielsonRareearthPhosphorContaining1998,
  title = {A Rare-Earth Phosphor Containing One-Dimensional Chains Identified through Combinatorial Methods},
  author = {Danielson, Earl and Devenney, Martin and Giaquinta, Daniel M. and Golden, Josh H. and Haushalter, Robert C. and McFarland, Eric W. and Poojary, Damodara M. and Reaves, Casper M. and Weinberg, W. Henry and Wu, Xin Di},
  year = {1998},
  volume = {279},
  pages = {837--839},
  issn = {00368075},
  doi = {10.1126/science.279.5352.837},
  abstract = {An unusual luminescent inorganic oxide, Sr2CeO4, was identified by parallel screening techniques from within a combinatorial library of more than 25,000 members prepared by automated thin-film synthesis. A bulk sample of single-phase Sr2CeO4 was prepared, and its structure, determined from powder x-ray diffraction data, reveals one-dimensional chains of edge-sharing CeO6 octahedra, with two terminal oxygen atoms per cerium center, that are isolated from one another by Sr2+ cations. The emission maximum at 485 nanometers appears blue-white and has a quantum yield of 0.48 +/- 0.02. The excited-state lifetime, electron spin resonance, magnetic susceptibility, and structural data all suggest that luminescence originates from a ligand-to-metal Ce4+ charge transfer.},
  file = {/Users/shyue/Zotero/storage/D4EQ8HAU/1998 - Danielson et al. - Science.pdf},
  journal = {Science},
  number = {5352},
  pmid = {9452377}
}

@article{darienzoLayeredNa712012,
  title = {Layered {{Na}}(0.71){{CoO}}(2): A Powerful Candidate for Viable and High Performance {{Na}}-Batteries.},
  author = {D'Arienzo, Massimiliano and Ruffo, Riccardo and Scotti, Roberto and Morazzoni, Franca and Mari, Claudio Maria and Polizzi, Stefano},
  year = {2012},
  month = may,
  volume = {14},
  pages = {5945--52},
  issn = {1463-9084},
  doi = {10.1039/c2cp40699c},
  abstract = {The present study reports on the synthesis and the electrochemical behavior of Na(0.71)CoO(2), a promising candidate as cathode for Na-based batteries. The material was obtained in two different morphologies by a double-step route, which is cheap and easy to scale up: the hydrothermal synthesis to produce Co(3)O(4) with tailored and nanometric morphology, followed by the solid-state reaction with NaOH, or alternatively with Na(2)CO(3), to promote Na intercalation. Both products are highly crystalline and have the P2-Na(0.71)CoO(2) crystal phase, but differ in the respective morphologies. The material obtained from Na(2)CO(3) have a narrow particle length (edge to edge) distribution and 2D platelet morphology, while those from NaOH exhibit large microcrystals, irregular in shape, with broad particle length distribution and undefined exposed surfaces. Electrochemical analysis shows the good performances of these materials as a positive electrode for Na-ion half cells. In particular, Na(0.71)CoO(2) thin microplatelets exhibit the best behavior with stable discharge specific capacities of 120 and 80 mAh g(-1) at 5 and 40 mA g(-1), respectively, in the range 2.0-3.9 V vs. Na(+)/Na. These outstanding properties make this material a promising candidate to construct viable and high-performance Na-based batteries.},
  file = {/Users/shyue/Zotero/storage/KB7F24CM/2012 - D'Arienzo et al. - Physical chemistry chemical physics PCCP(2).pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {17},
  pmid = {22446993}
}

@article{dasilvaConvergedPropertiesClean2006,
  title = {Converged Properties of Clean Metal Surfaces by All-Electron First-Principles Calculations},
  author = {Da Silva, J. L F and Stampfl, Catherine and Scheffler, Matthias},
  year = {2006},
  volume = {600},
  pages = {703--715},
  issn = {00396028},
  doi = {10.1016/j.susc.2005.12.008},
  abstract = {All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties. ?? 2005 Elsevier B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/7KLSIAAQ/2006 - Da Silva, Stampfl, Scheffler - Surface Science(2).pdf;/Users/shyue/Zotero/storage/CKPSMHGZ/2006 - Da Silva, Stampfl, Scheffler - Surface Science.pdf},
  journal = {Surface Science},
  keywords = {Aluminum,Copper,Density functional theory calculations,Low index single crystal surfaces,Palladium,Platinum,Surface energy,Surface relaxation,Work function},
  number = {3}
}

@article{dasProbingPseudo1DIon2016,
  title = {Probing the Pseudo-1-{{D}} Ion Diffusion in Lithium Titanium Niobate Anode for {{Li}}-Ion Battery},
  author = {Das, Suman and Dutta, Dipak and Araujo, Rafael B. and Chakraborty, Sudip and Ahuja, Rajeev and Bhattacharyya, Aninda J.},
  year = {2016},
  volume = {18},
  pages = {22323--22330},
  issn = {1463-9076},
  doi = {10.1039/C6CP04488C},
  abstract = {Comprehensive understanding of the charge transport mechanism in the intrinsic structure of an electrode material is essential in accounting for its electrochemical performance. We present here systematic experimental and theoretical investigations of Li+-ion diffusion in a novel layered material, viz. lithium titanium niobate. Lithium titanium niobate (exact composition Li0.55K0.45TiNbO5{$\cdot$}1.06H2O) is obtained from sol\textendash gel synthesized potassium titanium niobate (KTiNbO5) by an ion-exchange method. The Li+-ions are inserted and de-inserted preferentially into the galleries between the octahedral layers formed by edge and corner sharing TiO6 and NbO6 octahedral units and the effective chemical diffusion coefficient, is estimated to be 3.8 \texttimes{} 10-11 cm2 s-1 using the galvanostatic intermittent titration technique (GITT). Calculations based on density functional theory (DFT) strongly confirm the anisotropic Li+-ion diffusion in the interlayer galleries and that Li+-ions predominantly diffuse along the crystallographic b-direction. The preferential Li+-ion diffusion along the b-direction is assisted by line-defects, which are observed to be higher in concentration along the b-direction compared to the a- and c-directions, as revealed by high resolution electron microscopy. The Li\textendash Ti niobate can be cycled to low voltages ({$\approx$}0.2 V) and show stable and satisfactory battery performance over 100 cycles. Due to the possibility of cycling to low voltages, cyclic voltammetry and X-ray photoelectron spectroscopy convincingly reveal the reversibility of Ti3+ {$\leftrightarrow$} Ti2+ along with Ti4+ {$\leftrightarrow$} Ti3+ and Nb5+ {$\leftrightarrow$} Nb4+.},
  file = {/Users/shyue/Zotero/storage/YTSMZ3MI/2016 - Das et al. - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {32}
}

@article{datharCalculationsLiIonDiffusion2011,
  title = {Calculations of {{Li}}-{{Ion Diffusion}} in {{Olivine Phosphates}}},
  author = {Dathar, Gopi Krishna Phani and Sheppard, Daniel and Stevenson, Keith J and Henkelman, Graeme},
  year = {2011},
  month = aug,
  pages = {110818123723009},
  issn = {0897-4756},
  doi = {10.1021/cm201604g},
  abstract = {Kinetic pathways of Li-ion diffusion in olivine phosphates are calculated from density functional theory (DFT). Previously reported theoretical diffusion rates for Li ions and vacancies in defect-free crystalline FePO4 and LiFePO4 are six orders of magnitude faster than experimentally measured values. This discrepancy can be resolved by considering the different components of Li kinetics, including diffusion in the bulk, on the surface, in the presence of defects, and in varying local environments. Using DFT+U, we quantify each of these effects and determine that, while bulk diffusion is affected by strain and Li concentration, these are not significant enough to explain the slow diffusion observed in experiment. However, surface diffusion is observed to have have high barriers, which could contribute to slow kinetics in nanostructured cathodes. Anti-site defects also provide a possible explanation for slow diffusion, but only for vacancy diffusion in LiFePO4, which has a barrier of 0.71 eV, compared to 0.29 eV in defect-free channels. In FePO4, a concerted Li-ion diffusion mechanism around the anti-site defect is found to have a low barrier of 0.35 eV, allowing for facile cross-channel diffusion at room temperature. The difference between Li-ion and vacancy diffusion is understood in terms of a favorable coordination between Li ions and localized electrons on Fe centers at the transition states for Li-ion hopping in FePO4. Greater distances between vacancies and holes at the transition states for vacancy diffusion lead to higher diffusion barriers.},
  file = {/Users/shyue/Zotero/storage/76DNVEUE/2011 - Dathar et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {anti-site defects,diffusion,iron phosphate,kinetics,lithium ions,polarons}
}

@article{davaloSolvingQuantumManybody2017,
  title = {Solving the Quantum Many-Body Problem with Artificial Neural Networks},
  author = {Davalo, E. and Na{\"i}m, P.},
  year = {2017},
  doi = {10.1126/science.aag2302},
  journal = {Science},
  number = {Vmc}
}

@article{davisjr.TaskSpecificIonicLiquids2004,
  title = {Task-{{Specific Ionic Liquids}}},
  author = {Davis Jr., H.},
  year = {2004},
  volume = {33},
  pages = {1072--1077},
  issn = {0366-7022},
  doi = {10.1246/cl.2004.1072},
  file = {/Users/shyue/Zotero/storage/WBTQGQYE/2004 - Davis Jr. - Chemistry Letters.pdf},
  journal = {Chemistry Letters},
  number = {9}
}

@article{dawEmbeddedatomMethodDerivation1984,
  title = {Embedded-Atom Method: {{Derivation}} and Application to Impurities, Surfaces, and Other Defects in Metals},
  author = {Daw, Murray S and Baskes, Mi I},
  year = {1984},
  volume = {29},
  pages = {6443},
  file = {/Users/shyue/Zotero/storage/5C2XIDM8/Daw and Baskes - 1984 - Embedded-atom method Derivation and application t.pdf;/Users/shyue/Zotero/storage/L4U9GXJF/PhysRevB.29.html},
  journal = {Physical Review B},
  number = {12}
}

@article{dawEmbeddedatomMethodReview1993,
  title = {The Embedded-Atom Method: A Review of Theory and Applications},
  author = {Daw, Murray S and Foiles, Stephen M and Baskes, Michael I},
  year = {1993},
  month = mar,
  volume = {9},
  pages = {251--310},
  file = {/Users/shyue/Zotero/storage/VZD2AUTV/1993 - Daw, Foiles, Baskes - Materials Science Reports.pdf},
  journal = {Materials Science Reports},
  number = {7-8}
}

@article{deandradeComputationalStudyRoom2002,
  title = {Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-Methylimidazolium Cations-Force-Field Proposal and Validation},
  author = {{de Andrade}, J and Boes, E S and Stassen, H},
  year = {2002},
  volume = {106},
  pages = {13344--13351},
  issn = {1520-6106},
  abstract = {We present a complete force field for liquid-state simulations on ionic liquids containing 1-ethyl-3-methylimidazolium and 1-n-butyl-3-methylimidazolium cations and the tetrachloroaluminate and tetrafluoroborate anions. The force field is compatible with the \{AMBER\} methodology and is easily extendable to other dialkylimidazolium salts. On the basis of the general \{AMBER\} procedures to develop lacking intramolecular parameters and the \{RESP\} approach to calculate the atomic point charges, we obtained an all-atom force field which was validated against the experimental density, diffusion coefficient, vibrational frequencies, as well as X-ray (crystal state) and neutron (liquid state) diffraction structural data. Moreover, molecular mechanics calculations for the developed force field produce the cation's structures and dipole moments in very good agreement with quantum mechanical ab initio calculations. In addition, a basic study concerning the simulated liquid structure in terms of the radial distribution functions has been undertaken using molecular dynamics simulation. In summary, we achieved a very consistent picture in the computed data for the four room-temperature molten salts.},
  file = {/Users/shyue/Zotero/storage/R6IM2M7A/2002 - de Andrade, Boes, Stassen - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{deb.darwentNationalStandardReference1970,
  title = {National {{Standard Reference Data Series}}},
  author = {{deB. Darwent}, B.},
  year = {1970},
  journal = {No. 31},
  number = {31}
}

@article{debartAlphaMnO2NanowiresCatalyst2008,
  title = {Alpha-{{MnO2}} Nanowires: A Catalyst for the {{O2}} Electrode in Rechargeable Lithium Batteries.},
  author = {D{\'e}bart, Aur{\'e}lie and Paterson, Allan J and Bao, Jianli and Bruce, Peter G},
  year = {2008},
  month = jan,
  volume = {47},
  pages = {4521--4},
  issn = {1521-3773},
  doi = {10.1002/anie.200705648},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {24},
  pmid = {18461594}
}

@article{debartO2CathodeRechargeable2007,
  title = {An {{O2}} Cathode for Rechargeable Lithium Batteries: {{The}} Effect of a Catalyst},
  author = {D{\'e}bart, Aur{\'e}lie and Bao, Jianli and Armstrong, Graham and Bruce, Peter G.},
  year = {2007},
  month = dec,
  volume = {174},
  pages = {1177--1182},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2007.06.180},
  journal = {Journal of Power Sources},
  keywords = {catalyst,li,o 2 batteries,rechargeable lithium batteries},
  number = {2}
}

@article{deckPredictionCarbonNanotube2006,
  title = {Prediction of Carbon Nanotube Growth Success by the Analysis of Carbon\textendash Catalyst Binary Phase Diagrams},
  author = {Deck, Christian P. and Vecchio, Kenneth},
  year = {2006},
  month = feb,
  volume = {44},
  pages = {267--275},
  issn = {00086223},
  doi = {10.1016/j.carbon.2005.07.023},
  abstract = {The growth of carbon nanotubes (CNTs) was attempted using a vapor-phase CVD method, and a wide variety of transition metals, in the form of metallocenes and chlorides, were used as potential growth catalysts. Well-aligned mats of multi-walled carbon nanotubes were observed in samples catalyzed with iron, nickel, and cobalt. Nanotube lengths could be varied between 3 lm and 3 mm, and diameters ranged from 20 nm to 60 nm. X-ray diffraction, energy dispersive X-ray spectroscopy, and Mossbauer spectroscopy were used to determine the compositions of the nanotube products. None of the other elements studied, consisting of Cr, Mn, Zn, Cd, Ti, Zr, La, Cu, V, and Gd, were able to successfully catalyze the growth of CNTs. A study was performed of the respective metal\textendash carbon binary phase diagrams to understand why the catalytic ability of different elements varied. Successful catalysts had carbon solubility limits of 0.5 wt.\% to 1.5 wt.\% carbon, followed closely by nanotube growth through graphite precipitation. Unsuccessful catalysts were found to have either nearly zero carbon solubility, or to form numerous intermediate carbides, making it difficult for the diffusion required for graphite precipitation to occur. These findings were then used to look for other potential CNT catalysts by examining the phase diagrams of a wide variety of metals.},
  file = {/Users/shyue/Zotero/storage/UL3ZEIVY/2006 - Deck, Vecchio - Carbon.pdf},
  journal = {Carbon},
  keywords = {carbon nanotubes,chemical vapor deposition,phase transitions,pyrolysis,x-ray diffraction},
  number = {2}
}

@article{deetlefsLiquidStructureIonic2006,
  title = {Liquid {{Structure}} of the {{Ionic Liquid}} 1,3-{{Dimethylimidazolium Bis}}(Trifluoromethyl)Sulfonylamide},
  author = {Deetlefs, M and Hardacre, C and Nieuwenhuyzen, M and Padua, AAH and Sheppard, O and Soper, AK},
  year = {2006},
  volume = {110},
  pages = {12055--12061},
  file = {/Users/shyue/Zotero/storage/S6JIBRLU/2006 - Deetlefs et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{degironcoliStructureThermodynamicsSi1991,
  title = {Structure and Thermodynamics of {{Si}} x {{Ge}} 1 - x Alloys from {\emph{Ab Initio}} {{Monte Carlo}} Simulations},
  author = {{de Gironcoli}, Stefano and Giannozzi, Paolo and Baroni, Stefano},
  year = {1991},
  month = apr,
  volume = {66},
  pages = {2116--2119},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.66.2116},
  file = {/Users/shyue/Zotero/storage/NEJ598F2/de Gironcoli et al. - 1991 - Structure and thermodynamics of Si x Ge 1 − x allo.pdf},
  journal = {Physical Review Letters},
  language = {en},
  number = {16}
}

@article{deiserothLi6PS5XClassCrystalline2008,
  title = {{{Li6PS5X}}: {{A}} Class of Crystalline {{Li}}-Rich Solids with an Unusually High {{Li}}+ Mobility},
  author = {Deiseroth, Hans-Jorg and Kong, Shiao-Tong and Eckert, Hellmut and Vannahme, Julia and Reiner, Christof and {Zai{\textbackslash}s s}, Torsten and Schlosser, Marc},
  year = {2008},
  volume = {47},
  pages = {755--758},
  issn = {14337851},
  doi = {10.1002/anie.200703900},
  file = {/Users/shyue/Zotero/storage/VLYPHTYZ/2008 - Deiseroth et al. - Angewandte Chemie International Edition.pdf},
  journal = {Angewandte Chemie International Edition},
  keywords = {Argyrodites,Conducting materials,Halides,Lithium,NMR spectroscopy},
  number = {4},
  pmid = {18161703}
}

@article{dejongChartingCompleteElastic2015,
  title = {Charting the Complete Elastic Properties of Inorganic Crystalline Compounds},
  author = {{de Jong}, Maarten and Chen, Wei and Angsten, Thomas and Jain, Anubhav and Notestine, Randy and Gamst, Anthony and Sluiter, Marcel and Krishna Ande, Chaitanya and {van der Zwaag}, Sybrand and Plata, Jose J and Toher, Cormac and Curtarolo, Stefano and Ceder, Gerbrand and Persson, Kristin A and Asta, Mark},
  year = {2015},
  month = mar,
  volume = {2},
  pages = {150009},
  issn = {2052-4463},
  doi = {10.1038/sdata.2015.9},
  file = {/Users/shyue/Zotero/storage/V6DRJIDQ/2015 - de Jong et al. - Scientific Data.pdf},
  journal = {Scientific Data}
}

@article{delacourtElectrochemicalElectricalProperties2006,
  title = {Electrochemical and Electrical Properties of {{Nb}}- and/or {{C}}-Containing {{LiFePO4}} Composites},
  author = {Delacourt, C and Wurm, C and Laffont, L and Leriche, J and Masquelier, C},
  year = {2006},
  month = jan,
  volume = {177},
  pages = {333--341},
  issn = {01672738},
  doi = {10.1016/j.ssi.2005.11.003},
  file = {/Users/shyue/Zotero/storage/3WANGIRX/2006 - Delacourt et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {conductivity,doping,lifepo 4,lithium batteries,olivine,phosphates},
  number = {3-4}
}

@article{delacourtExistenceTemperaturedrivenSolid2005,
  title = {The Existence of a Temperature-Driven Solid Solution in {{LixFePO4}} for 0 {$\leq$} x {$\leq$} 1},
  author = {Delacourt, Charles and Poizot, Philippe and Tarascon, Jean-Marie and Masquelier, Christian},
  year = {2005},
  month = feb,
  volume = {4},
  pages = {254--260},
  issn = {1476-1122},
  doi = {10.1038/nmat1335},
  file = {/Users/shyue/Zotero/storage/8TR9ADCB/2005 - Delacourt et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {3}
}

@article{delacourtSizeEffectsCarbonFree2006,
  title = {Size {{Effects}} on {{Carbon}}-{{Free LiFePO}}[Sub 4] {{Powders}}},
  author = {Delacourt, C. and Poizot, P. and Levasseur, S. and Masquelier, C.},
  year = {2006},
  volume = {9},
  pages = {A352},
  issn = {10990062},
  doi = {10.1149/1.2201987},
  abstract = {C-free LiFePO4 crystalline powders were prepared by a synthesis method based on direct precipitation under atmospheric pressure. The particle size distribution is extremely narrow, centered on ca. 140 nm. A soft thermal treatment, typically at 500\textdegree C for 3 h under slight reducing conditions was shown to be necessary to obtain satisfactory electrochemical Li+ deinsertion/insertion properties. This thermal treatment does not lead to grain growth or sintering of the particles, and does not alter the surface of the particles. The electrochemical performances of the powders obtained by this synthesis method are excellent, in terms of specific capacity 147 mAh g-1 at 5C-rate as well as in terms of cyclability no significant capacity fade after more than 400 cycles, without the need of carbon coating.},
  file = {/Users/shyue/Zotero/storage/N5QXYH2T/2006 - Delacourt et al. - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {7}
}

@article{delacourtUnderstandingElectricalLimitations2005,
  title = {Toward {{Understanding}} of {{Electrical Limitations}} ({{Electronic}}, {{Ionic}}) in {{LiMPO}}[Sub 4] ({{M}}={{Fe}}, {{Mn}}) {{Electrode Materials}}},
  author = {Delacourt, C. and Laffont, L. and Bouchet, R. and Wurm, C. and Leriche, J.-B. and Morcrette, M. and Tarascon, J.-M. and Masquelier, C.},
  year = {2005},
  volume = {152},
  pages = {A913},
  issn = {00134651},
  doi = {10.1149/1.1884787},
  file = {/Users/shyue/Zotero/storage/R3PEL8TG/2005 - Delacourt et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@article{delaireElectronphononInteractionsHightemperature2008,
  title = {Electron-Phonon Interactions and High-Temperature Thermodynamics of Vanadium and Its Alloys},
  author = {Delaire, O. and Kresch, M. and Mu{\~n}oz, J. and Lucas, M. and Lin, J. and Fultz, B.},
  year = {2008},
  month = jun,
  volume = {77},
  pages = {214112},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.77.214112},
  abstract = {Inelastic neutron scattering was used to measure the phonon densities of states DOSs for pure V and solid solutions of V with 6 to 7at\% of Co, Nb, and Pt, at temperatures from 10 K to 1323 K. Ancillary measurements of heat capacity and thermal expansion are reported on V and V-7at\%Co and used to help identify the different sources of entropy. Pure V exhibits an anomalous anharmonic stiffening of phonons with increasing temperature. This anharmonicity is suppressed by Co and Pt, but not by isoelectronic Nb solutes. The changes in phonon frequency with alloying and with temperature both correlate to the decrease in electron density of states DOS at the Fermi level as calculated using density functional theory. The effects of both temperature and alloying can be understood in terms of an adiabatic electron-phonon interaction EPI, which broadens sharp features in the electron DOS. These results show that the adiabatic EPI can influence the phonon thermodynamics at temperatures exceeding 1000 K, and that thermal trends of phonons may help assess the strength of the EPI.},
  file = {/Users/shyue/Zotero/storage/9HRDVU8U/2008 - Delaire et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {21}
}

@article{delaneyAugerRecombinationRates2009,
  title = {Auger Recombination Rates in Nitrides from First Principles},
  author = {Delaney, Kris T. and Rinke, Patrick and {Van de Walle}, Chris G.},
  year = {2009},
  volume = {94},
  pages = {191109},
  issn = {00036951},
  doi = {10.1063/1.3133359},
  file = {/Users/shyue/Zotero/storage/4QUUBS3J/2009 - Delaney, Rinke, Van de Walle - Applied Physics Letters.pdf},
  journal = {Applied Physics Letters},
  number = {19}
}

@article{delmasBehaviorLiNiO2System1997,
  title = {On the Behavior of the {{LiNiO2}} System: An Electrochemical and Structural Overview},
  author = {Delmas, C. and Peres, J and Rougier, A and Demourgues, A and Weill, F and Chadwick, A and Broussely, M and Perton, F and Biensan, P and Willmann, P},
  year = {1997},
  month = sep,
  volume = {68},
  pages = {120--125},
  issn = {03787753},
  doi = {10.1016/S0378-7753(97)02664-5},
  abstract = {Lithium nickel oxide exhibits a departure from stoichiometry (Li1 - zNi1 + zO2) consisting in the presence of extra-nickel ions within the lithium sites. Using optimized experimental synthesis conditions, compositions very close to the ideal stoichiometry (z = 0.02) can be obtained. By using the sensitivity of the lithium site isotropic temperature factor to the stoichiometry, the amount of extra-nickel ions can be determined in a very precise way. The loss of reversibility at the first cycle is mainly related to the change in the oxidation state of the extra-nickel ions, which induces a local collapse of the structure and makes difficult the lithium re-intercalation. A systematic structural study of LixNiO2 phases has been performed by extended X-ray absorption fine structure (EXAFS) as well as X-ray and electron diffraction. In the case of the starting Li0.98Ni1.02O2 phase, a local distortion of the NiO6 octahedra, resulting from a dynamic Jahn-Teller effect of low spin trivalent nickel ions has been evidenced from the EXAFS study. For the partially de-intercalated materials (0.50 \textbackslash textless x \textbackslash textless 0.75) which crystallize in the monoclinic system, the EXAFS study shows that the NiO6 octahedra are only slightly distorted due to the occurrence of a hopping phenomenon between NiIV and NiIII. Electron diffraction experiments show the existence of a superstructure due to a peculiar lithium-ion ordering. Systematic electrochemical studies have shown that this ordering is strongly sensititve to the presence of extra-nickel ions.},
  file = {/Users/shyue/Zotero/storage/TZ2S8DLM/1997 - Delmas et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {intercalation,lithium,nickel oxides},
  number = {1}
}

@article{delmasElectrochemicalIntercalationSodium1981,
  title = {Electrochemical Intercalation of Sodium in {{NaxCoO2}} Bronzes},
  author = {Delmas, C. and Braconnier, J and Fouassier, C and Hagenmuller, P},
  year = {1981},
  month = aug,
  volume = {3-4},
  pages = {165--169},
  issn = {01672738},
  doi = {10.1016/0167-2738(81)90076-X},
  abstract = {The chemical study of the NaxCoO2 system (0.5x1) has shown previously the existence of bronze-type phases with layer structure. In each material the lattice is built up by sheets of edge-sharing CoO6 octahedra allowing Na+ ions to be intercalated with trigonal prismatic surrounding (AABBCC or AABB oxygen packing) for small values of x and octahedral environment (ABCABC oxygen packing) for larger ones. As these materials are mixed conductors, they have been used as cathodes in Na batteries at room temperature. Discharge potentials (2.0\textbackslash textlessV\textbackslash textless3.5V) have been measured as a function of the composition. The electrochemical intercalation of sodium in all these materials is reversible within their existence range. During the electrochemical intercalation a reversible charge is observed between phases having AABBCC and ABCABC oxygen packing. This can be explained by the relatively small displacement of the sheets. In contrast, for the material with AABB oxygen packing no transition occurs since a packing change requires breaking of cobalt-oxygen bonds, which is apparently impossible at room temperature.},
  file = {/Users/shyue/Zotero/storage/4XP5XTVV/1981 - Delmas et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{delmasFormationTypePhase1995,
  title = {Formation of the Type Phase by Lithium Intercalation in ({{Mo}}, {{V}}) Oxides Deriving from {{V205}}},
  author = {Delmas, C and {Cognac-Auradou}, H},
  year = {1995},
  pages = {5},
  abstract = {Large amounts of lithium have been intercalated electrochemically and chemically in molybdenum-substituted V2Os-deriving phases like the MoyV2\_yO5 solid solution (0},
  file = {/Users/shyue/Zotero/storage/SSCBVJRQ/Delmas and Cognac-Auradou - 1995 - Formation of the type phase by lithium intercalati.pdf},
  journal = {Journal of Power Sources},
  language = {en}
}

@article{delmasLithiumBatteriesNew1999,
  title = {Lithium Batteries: A New Tool in Solid State Chemistry},
  author = {Delmas, C. and Menetrier, M. and Croguennec, L. and Levasseur, S. and Peres, J.P. and Pouillerie, C. and Prado, G. and Fournes, L. and Weill, F.},
  year = {1999},
  month = apr,
  volume = {1},
  pages = {11--19},
  issn = {14666049},
  doi = {10.1016/S1463-0176(99)00003-4},
  abstract = {Lithium batteries are being intensively studied owing to the considerable challenge they represent for applications. From a fundamental point of view, the shape of the charge/discharge curves gives information on all the structural and physical properties modifications which occur during the intercalation/deintercalation process. Moreover, the electrochemical reaction is a way of synthesising metastable materials which cannot be obtained by classical methods. The ease of monitoring very accurately either the cell voltage (oxidation state of the material) or the number of electrons transferred (lithium content in the material) makes lithium batteries a new very convenient tool for the solid state chemist. Typical examples are presented.},
  file = {/Users/shyue/Zotero/storage/X7LJMJP6/1999 - Delmas et al. - International Journal of Inorganic Materials.pdf},
  journal = {International Journal of Inorganic Materials},
  number = {1}
}

@article{delmasLixV205systemOverviewStructure1994,
  title = {The {{LixV205system}}: {{An}} Overview of the Structure Modifications Induced by the Lithium Intercalation},
  author = {Delmas, C and {Cognac-Auradou}, H and Cocciantelli, J M},
  year = {1994},
  volume = {69},
  pages = {257--264},
  abstract = {Depending on the amount of lithium (x) intercalated in V205 several structural modifications are observed. For the smallest lithium contents, the a-(x {$<$} 0.01 ) and e-(0.35 {$<$} x {$<$} 0.7 ) phases exhibit the V205 type structure with an increasing puckering of the layers. For the LiV2Os composition, a gliding of one layer out of two leads to the 5-type structure. All these reactions are fully reversible and the pristine V205 phase is recovered upon deintercalation. For intercalation amounts larger than one, the \&phase is transformed into a y-one via an irreversible reconstruction mechanism, the y-LixV205phase can itself be reversibly cycled in the 0 . 0 \textasciitilde{} x -{$<$} 2.0 range while maintaining the y-type structure. A new metastable variety ofV205has been obtained. The intercalation of the third lithium atom in V205 leads irreversibly to the formation of an o\textasciitilde -typephase that exhibits a rocksalt type structure. Almost all the lithium can he electrochemically or chemically removed from this material, leading to a unique positive electrode materials for secondary lithium batteries.},
  file = {/Users/shyue/Zotero/storage/63MA2CHF/Delmas et al. - 1994 - The LixV205system An overview of the structure mo.pdf},
  journal = {Solid State Ionics},
  language = {en}
}

@article{delmasNASICONTypePhaseIntercalation1987,
  title = {A {{NASICON}}-{{Type Phase}} as {{Intercalation Electrode}} : {{NaTi2}}({{PO4}})3},
  author = {Delmas, C and Cherkaoui, F and Nadiri, A and Hagenmuller, P.},
  year = {1987},
  volume = {22},
  pages = {631--639},
  file = {/Users/shyue/Zotero/storage/GEIVIBAI/1987 - Delmas et al. - Mat. Res. Bull.pdf},
  journal = {Mat. Res. Bull.},
  number = {c}
}

@article{delmasStructuralClassificationProperties1980,
  title = {Structural Classification and Properties of the Layered Oxides},
  author = {Delmas, C. and Fouassier, C and Hagenmuller, P},
  year = {1980},
  month = jan,
  volume = {99},
  pages = {81--85},
  issn = {03784363},
  doi = {10.1016/0378-4363(80)90214-4},
  abstract = {Layer oxides with formula AxMO2 where M stands for a transition element with two oxidation states or for a mixture of tetravalent and trivalent (or eventually divalent) elements are obtained for 0.5 {$\leq$} x {$\leq$} 1. The lattice is built up by sheets of edge sharing MO6 octahedra between which the alkali ions are inserted with trigonal prismatic or octahedral environment. Similar structures can be found among A2MO3 oxides, the alkali ions lying between sheets. The influence of the pressure on the stability of the various packings is discussed. Layer structures are also obtained for the compositions Li8MO6, Li7L{$\square$}O6 and Li6In2{$\square$}O6. Structures of these pseudo-2D materials are characterized by a packing of octahedral and tetrahedral sheets where the alkali ions and the vacancies are distributed. Transport properties of these materials have been studied.},
  file = {/Users/shyue/Zotero/storage/8H4EKN5X/1980 - Delmas, Fouassier, Hagenmuller - Physica BC.pdf},
  journal = {Physica B+C},
  number = {1-4}
}

@article{delpopoloClustersLiquidsCrystals2007,
  title = {Clusters, {{Liquids}}, and {{Crystals}} of {{Dialkyimidazolium Salts}}. {{A Combined Perspective}} from Ab {{Initio}} and {{Classical Computer Simulations}}},
  author = {Del Popolo, MG and KOHANOFF, JORGE and {LYNDEN-BELL}, RUTH M. and PINILLA, CARLOS},
  year = {2007},
  volume = {40},
  pages = {1156--1164},
  doi = {10.1021/ar700069c},
  file = {/Users/shyue/Zotero/storage/29RY4QEF/2007 - Del Popolo et al. - Accounts of Chemical Research.pdf},
  journal = {Accounts of Chemical Research}
}

@article{delpopoloInitioMolecularDynamics2005,
  title = {Ab {{Initio Molecular Dynamics Simulation}} of a {{Room Temperature Ionic Liquid}}},
  author = {Del Popolo, MG and {Lynden-Bell}, RM and Kohanoff, J},
  year = {2005},
  volume = {109},
  pages = {5895--5902},
  file = {/Users/shyue/Zotero/storage/NIQPUTBR/2005 - Del Popolo, Lynden-Bell, Kohanoff - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B}
}

@article{delsestoTetraalkylphosphoniumbasedIonicLiquids2005,
  title = {Tetraalkylphosphonium-Based Ionic Liquids},
  author = {Del Sesto, Rico E. and Corley, Cynthia and Robertson, Al and Wilkes, John S.},
  year = {2005},
  volume = {690},
  pages = {2536--2542},
  issn = {0022328X},
  doi = {10.1016/j.jorganchem.2004.09.060},
  file = {/Users/shyue/Zotero/storage/B8UDMNGT/2005 - Del Sesto et al. - Journal of Organometallic Chemistry.pdf},
  journal = {Journal of Organometallic Chemistry},
  keywords = {ionic liquids,molten salt,phosphonium salts,physical properties,room temperature ionic liquids,viscosity},
  number = {10}
}

@article{dempsterMaximumLikelihoodIncomplete1977,
  title = {Maximum Likelihood from Incomplete Data via the {{EM}} Algorithm},
  author = {Dempster, A P and Laird, N M and Rubin, D B},
  year = {1977},
  volume = {39},
  pages = {1--38},
  abstract = {A broadly applicable algorithm for computing maximum likelihood estimates from incomplete data is presented at various levels of generality. Theory showing the monotone behaviour of the likelihood and convergence of the algorithm is derived. Many examples are sketched, including missing value situations, applications to grouped, censored or truncated data, finite mixture models, variance component estimation, hyperparameter estimation, iteratively reweighted least squares and factor analysis.},
  file = {/Users/shyue/Zotero/storage/HPFVV2GR/1977 - Dempster, Laird, Rubin - JOURNAL OF THE ROYAL STATISTICAL SOCIETY, SERIES B.pdf},
  journal = {JOURNAL OF THE ROYAL STATISTICAL SOCIETY, SERIES B},
  number = {1}
}

@article{dengComputationalStudiesSolidstate2016,
  title = {Computational Studies of Solid-State Alkali Conduction in Rechargeable Alkali-Ion Batteries},
  author = {Deng, Zhi and Mo, Yifei and Ong, Shyue Ping},
  year = {2016},
  month = mar,
  volume = {8},
  pages = {e254},
  issn = {1884-4057},
  doi = {10.1038/am.2016.7},
  abstract = {The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/DQR2U9EE/2016 - Deng, Mo, Ong - NPG Asia Materials.pdf},
  journal = {NPG Asia Materials},
  keywords = {corresponding},
  number = {3}
}

@article{dengDataDrivenFirstPrinciplesMethods2017,
  title = {Data-{{Driven First}}-{{Principles Methods}} for the {{Study}} and {{Design}} of {{Alkali Superionic Conductors}}},
  author = {Deng, Zhi and Zhu, Zhuoying and Chu, Iek-Heng and Ong, Shyue Ping},
  year = {2017},
  month = jan,
  volume = {29},
  pages = {281--288},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b02648},
  abstract = {We present a detailed exposition of how first principles methods can be used to guide alkali superionic conductor (ASIC) study and design. Using the argyrodite Li6PS5Cl as a case study, we demonstrate how modern information technology (IT) infrastructure and software tools can facilitate the assessment of alkali superionic conductors in terms of various critical properties of interest such as phase and electrochemical stability, and ionic conductivity. The emphasis is on well-documented, reproducible analysis code that can be readily generalized to other materials systems and design problems. For our chosen Li6PS5Cl case study material, we show that Li excess is crucial to enhancing its conductivity by increasing the occupancy of interstitial sites that promote long-range Li+ diffusion between cage-like frameworks. The predicted room-temperature conductivities and activation barriers are in reasonably good agreement with experimental values.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/AYT6UFRT/2017 - Deng et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding,Invited Special Issue},
  number = {1}
}

@article{dengElasticPropertiesAlkali2016,
  title = {Elastic {{Properties}} of {{Alkali Superionic Conductor Electrolytes}} from {{First Principles Calculations}}},
  author = {Deng, Zhi and Wang, Zhenbin and Chu, Iek-Heng and Luo, Jian and Ong, Shyue Ping},
  year = {2016},
  month = nov,
  volume = {163},
  pages = {A67--A74},
  issn = {0013-4651},
  doi = {10.1149/2.0061602jes},
  abstract = {In thiswork,we present a comprehensive investigation of the elastic properties (the full elastic tensor, bulk, shear and Young's moduli, and Poisson's ratio) of 23 well-known ceramic alkali superionic conductor electrolytes (SICEs) using first principles calculations. We find that the computed elastic moduli are in good agreement with experimental data (wherever available) and chemical bonding nature.The anion species and structural framework have a significant influence on the elastic properties, and the relative elastic moduli of the various classes of SICEs follow the order thiophosphate \textbackslash textless antiperovskite \textbackslash textless phosphate \textbackslash textless NASICON \textbackslash textless garnet \textbackslash textless perovskite. Within the same framework structure, we observe that Na SICEs are softer than their Li analogs. We discuss the implications of these findings in the context of fabrication, battery operation, and enabling a Li metal anode. The data computed in this work will also serve as a useful reference for future experiments as well as theoretical modeling of SICEs for rechargeable alkali-ion batteries.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/EE8UJBED/2016 - Deng et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {corresponding},
  number = {2}
}

@article{dengElectrostaticSpectralNeighbor2019,
  title = {An Electrostatic Spectral Neighbor Analysis Potential for Lithium Nitride},
  author = {Deng, Zhi and Chen, Chi and Li, Xiang-Guo and Ong, Shyue Ping},
  year = {2019},
  month = dec,
  volume = {5},
  pages = {75},
  issn = {2057-3960},
  doi = {10.1038/s41524-019-0212-1},
  abstract = {Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic {$\alpha$}-Li3N, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model substantially outperforms traditional Coulomb-Buckingham potential in the prediction of energies and forces, as well as various properties, such as lattice constants, elastic constants, and phonon dispersion curves. We also demonstrate the application of eSNAP in long-time, large-scale Li diffusion studies in Li3N, providing atomistic insights into measures of concerted ionic motion (e.g., the Haven ratio) and grain boundary diffusion. This work aims at providing an approach to developing quantum-accurate force fields for multi-component ionic systems under the SNAP formalism, enabling large-scale atomistic simulations for such systems.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/DPACZGB3/Deng et al. - 2019 - An electrostatic spectral neighbor analysis potent.pdf},
  journal = {npj Computational Materials},
  keywords = {corresponding},
  language = {en},
  number = {1}
}

@article{dengImprovingElectrochemicalPerformance2018,
  title = {Improving the Electrochemical Performance of {{Li}} {\textsubscript{4}} {{Ti}} {\textsubscript{5}} {{O}} {\textsubscript{12}} Anode by Phosphorus Reduction at a Relatively Low Temperature},
  author = {Deng, Wenwen and Feng, Xuyong and Li, Xiang and O'Neill, Sean and Hu, Lin and Liu, Luyao and Wong, Wai-Yeung and Hu, Yan-Yan and Li, Chang Ming},
  year = {2018},
  volume = {54},
  pages = {14120--14123},
  issn = {1359-7345, 1364-548X},
  doi = {10.1039/C8CC07026A},
  abstract = {We introduce a novel method to improve the electrochemical performance of a Li               4               Ti               5               O               12               anode by phosphorus reduction at low temperature.                        ,                             A novel and efficient method is demonstrated to improve the electrochemical performance of Li               4               Ti               5               O               12               and metal-oxide anodes. In contrast to other methods, inexpensive red phosphorus powder is used as a reducing reagent, and the reduction is conducted at a relatively low temperature of 400 \textdegree C. This method offers a low cost and effective way for Li               4               Ti               5               O               12               and metal-oxide anode applications.},
  file = {/Users/shyue/Zotero/storage/DNLH85Z4/Deng et al. - 2018 - Improving the electrochemical performance of Li s.pdf},
  journal = {Chemical Communications},
  language = {en},
  number = {100}
}

@article{dengRationalCompositionOptimization2015,
  title = {Rational {{Composition Optimization}} of the {{Lithium}}-{{Rich Li3OCl1}}\textendash{{xBrx Anti}}-{{Perovskite Superionic Conductors}}},
  author = {Deng, Zhi and Radhakrishnan, Balachandran and Ong, Shyue Ping},
  year = {2015},
  month = may,
  volume = {27},
  pages = {3749--3755},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b00988},
  abstract = {The newly discovered lithium-rich antiperovskite (LRAP) superionic conductors are an extremely interesting class of materials with potential applications as solid electrolytes in Li-ion batteries. In this work, we present a rational composition optimization strategy for maximizing the Li+ conductivity in the LRAP guided by a combination of firstprinciples calculations and percolation theory. Using nudged elastic band (NEB) calculations, we show that a Cl-rich channel with Br-rich end points configuration leads to low vacancy migration barriers in the LRAP structure. By incorporating the halide-environment-dependent NEB barriers in a bond percolation model, we predict that there are potentially higher conductivity Li3OCl1-xBrx structures near 0.235 {$\leq$} x {$\leq$} 0.395. This prediction is confirmed by AIMD simulation that finds Li3OCl0.75Br0.25 to have a higher Li+ conductivity than Li3OCl0.5Br0.5, the highest conductivity LRAP identified experimentally thus far. These results highlight that there is scope for further enhancing the conductivity in the LRAP chemistry. The general approach developed can potentially be extended to other ion-conducting systems, such as the structurally similar perovskite oxygen-ion conductors of interest in solid-oxide fuel cells as well as other superionic conductors.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/UDZTCYXY/2015 - Deng, Radhakrishnan, Ong - Chemistry of Materials(3).pdf},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {10}
}

@article{dengStructuralMechanisticInsights2015,
  title = {Structural and {{Mechanistic Insights}} into {{Fast Lithium}}-{{Ion Conduction}} in {{Li}} 4 {{SiO}} 4 \textendash{{Li}} 3 {{PO}} 4 {{Solid Electrolytes}}},
  author = {Deng, Yue and Eames, Christopher and Chotard, Jean-no{\"e}l and Lal{\`e}re, Fabien and Seznec, Vincent and Emge, Steffen and Pecher, Oliver and Grey, Clare P and Masquelier, Christian and Islam, M Saiful},
  year = {2015},
  month = jul,
  volume = {137},
  pages = {9136--9145},
  issn = {0002-7863},
  doi = {10.1021/jacs.5b04444},
  file = {/Users/shyue/Zotero/storage/9VHHGZ5E/2015 - Deng et al. - J. Am. Chem. Soc.pdf},
  journal = {Journal of the American Chemical Society},
  number = {28}
}

@article{dequilettesImpactMicrostructureLocal2015,
  title = {Impact of Microstructure on Local Carrier Lifetime in Perovskite Solar Cells},
  author = {DeQuilettes, D. W. and Vorpahl, S. M. and Stranks, S. D. and Nagaoka, H. and Eperon, G. E. and Ziffer, M. E. and Snaith, H. J. and Ginger, D. S.},
  year = {2015},
  volume = {348},
  pages = {683--686},
  issn = {0036-8075},
  doi = {10.1126/science.aaa5333},
  abstract = {The remarkable performance of hybrid perovskite photovoltaics is attributed to their long carrier lifetimes and high photoluminescence (PL) efficiencies. High-quality films are associated with slower PL decays, and it has been claimed that grain boundaries have a negligible impact on performance. We used confocal fluorescence microscopy correlated with scanning electron microscopy to spatially resolve the PL decay dynamics from films of nonstoichiometric organic-inorganic perovskites, CH3NH3PbI3(Cl). The PL intensities and lifetimes varied between different grains in the same film, even for films that exhibited long bulk lifetimes. The grain boundaries were dimmer and exhibited faster nonradiative decay. Energy-dispersive x-ray spectroscopy showed a positive correlation between chlorine concentration and regions of brighter PL, whereas PL imaging revealed that chemical treatment with pyridine could activate previously dark grains.},
  journal = {Science},
  number = {6235},
  pmid = {25931446}
}

@article{dequilettesPhotoluminescenceLifetimesExceeding2016,
  title = {Photoluminescence {{Lifetimes Exceeding}} 8 {$M$}s and {{Quantum Yields Exceeding}} 30\% in {{Hybrid Perovskite Thin Films}} by {{Ligand Passivation}}},
  author = {DeQuilettes, Dane W. and Koch, Susanne and Burke, Sven and Paranji, Rajan K and Shropshire, Alfred J and Ziffer, Mark E. and Ginger, David S},
  year = {2016},
  month = aug,
  volume = {1},
  pages = {438--444},
  issn = {2380-8195},
  doi = {10.1021/acsenergylett.6b00236},
  journal = {ACS Energy Letters},
  number = {2}
}

@article{deritaStructuralEvolutionAtomically2019,
  title = {Structural Evolution of Atomically Dispersed {{Pt}} Catalysts Dictates Reactivity},
  author = {DeRita, Leo and Resasco, Joaquin and Dai, Sheng and Boubnov, Alexey and Thang, Ho Viet and Hoffman, Adam S. and Ro, Insoo and Graham, George W. and Bare, Simon R. and Pacchioni, Gianfranco and Pan, Xiaoqing and Christopher, Phillip},
  year = {2019},
  month = apr,
  pages = {1},
  issn = {1476-4660},
  doi = {10.1038/s41563-019-0349-9},
  abstract = {Oxide-supported isolated Pt-group metal atoms as catalytic active sites are of interest because of their unique reactivity. Isolated Pt species are now shown to adopt a range of local coordination environments and oxidation states in response to environmental conditions.},
  copyright = {2019 The Author(s), under exclusive licence to Springer Nature Limited},
  file = {/Users/shyue/Zotero/storage/V74TFQJG/DeRita et al. - 2019 - Structural evolution of atomically dispersed Pt ca.pdf},
  journal = {Nature Materials},
  language = {En}
}

@article{desgrangesNewApproachPrediction2018,
  title = {A New Approach for the Prediction of Partition Functions Using Machine Learning Techniques},
  author = {Desgranges, Caroline and Delhommelle, Jerome},
  year = {2018},
  month = jul,
  volume = {149},
  pages = {044118},
  issn = {0021-9606},
  doi = {10.1063/1.5037098},
  file = {/Users/shyue/Zotero/storage/EWTPPUQ3/Desgranges and Delhommelle - 2018 - A new approach for the prediction of partition fun.pdf;/Users/shyue/Zotero/storage/V9AD69BM/1.html},
  journal = {The Journal of Chemical Physics},
  number = {4}
}

@article{deskinsElectronTransportPolaron2007,
  title = {Electron Transport via Polaron Hopping in Bulk {{TiO2}}: {{A}} Density Functional Theory Characterization},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Deskins, N. and Dupuis, Michel},
  year = {2007},
  month = may,
  volume = {75},
  pages = {195212},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.75.195212},
  abstract = {This work focuses on the intrinsic electron transport in stoichiometric TiO2. Electron hopping is described by a polaron model, whereby a negative polaron is localized at a Ti3+ site and hops to an adjacent Ti4+ site. Polaron hopping is described via Marcus theory formulated for polaronic systems and quasiequivalent to the Emin-Holstein-Austin-Mott theory. We obtain the relevant parameters in the theory (namely, the activation energy {$\Delta$}G*, the reorganization energy {$\lambda$}, and the electronic coupling matrix elements VAB) for selected crystallographic directions in rutile and anatase, using periodic density functional theory (DFT)+U and Hartree-Fock cluster calculations. The DFT+U method was required to correct the well-known electron self-interaction error in DFT for the calculation of polaronic wave functions. Our results give nonadiabatic activation energies of similar magnitude in rutile and anatase, all near {$\sim$}0.3 eV. The electronic coupling matrix element VAB was determined to be largest for polaron hopping parallel to the c direction in rutile and indicative of adiabatic transfer (thermal hopping mechanism) with a value of 0.20 eV, while the other directions investigated in both rutile and anatase gave VAB values of about one order of magnitude smaller and indicative of diabatic transfer (tunneling mechanism) in anatase.},
  file = {/Users/shyue/Zotero/storage/VPEVJQ8B/2007 - Deskins, Dupuis - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {19}
}

@article{desMatVol151980,
  title = {Mat . {{R}} e s . {{B}} u l l . , {{Vol}} . 15 , p p . 1797-1804 , 1980 . {{P}} r i n t e d in the {{USA}} . 0025-5408 / 80 / 121797-08502 . 00 / 0 {{C}} o p y r i g h t ( c ) 1980 {{Pergamon P}} r e s s {{Ltd}} . ( {{Received October}} 15 , 1980 ; {{Communicated}} b y {{P}} . {{Hagenmuller}} )},
  author = {Des, Comportement Jean-jacques Electrochimique},
  year = {1980},
  volume = {15},
  pages = {1797--1804},
  file = {/Users/shyue/Zotero/storage/UXIP7WKH/1980 - Des - Unknown.pdf},
  number = {c}
}

@article{desouzaOxygenDiffusionSrTiO2015,
  title = {Oxygen {{Diffusion}} in {{SrTiO}} 3 and {{Related Perovskite Oxides}}},
  author = {a. De Souza, R.},
  year = {2015},
  month = oct,
  volume = {25},
  pages = {6326--6342},
  issn = {1616301X},
  doi = {10.1002/adfm.201500827},
  file = {/Users/shyue/Zotero/storage/IY2CENSY/2015 - De Souza - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {40}
}

@article{detorSoluteDistributionNanocrystalline2006,
  title = {Solute Distribution in Nanocrystalline {{Ni}}-{{W}} Alloys Examined through Atom Probe Tomography},
  author = {Detor, A. J. and Miller, M. K. and Schuh, C. A.},
  year = {2006},
  volume = {86},
  pages = {4459--4475},
  issn = {14786435},
  doi = {10.1080/14786430600726749},
  abstract = {Atom probe tomography is used to observe the solute distribution in electrodeposited nanocrystalline Ni\textendash W alloys with three different grain sizes (3, 10 and 20nm) and the results are compared with atomistic computer simula- tions. The presence of grain boundary segregation is confirmed by detailed analysis of composition fluctuations in both experimental and simulated structures, and its extent quantified by a frequency distribution analysis. In contrast to other nanocrystalline alloys previously examined by atom probe tomography, such as Ni\textendash P, the present nanocrystalline Ni\textendash W alloys exhibit only a subtle amount of solute segregation to the intergranular regions. 1.},
  file = {/Users/shyue/Zotero/storage/UCZW6RMS/2006 - Detor, Miller, Schuh - Philosophical Magazine.pdf},
  journal = {Philosophical Magazine},
  number = {28}
}

@article{devreeseFrohlichPolaronBipolaron2009,
  title = {Fr\"ohlich Polaron and Bipolaron: Recent Developments},
  author = {Devreese, Jozef T and Alexandrov, Alexandre S},
  year = {2009},
  month = jun,
  volume = {72},
  pages = {066501},
  issn = {0034-4885},
  doi = {10.1088/0034-4885/72/6/066501},
  file = {/Users/shyue/Zotero/storage/8ZXKQ8I9/2009 - Devreese, Alexandrov - Reports on Progress in Physics.pdf},
  journal = {Reports on Progress in Physics},
  number = {6}
}

@article{dewaeleErrorEstimatesDensityfunctional2016,
  title = {Error Estimates for Density-Functional Theory Predictions of Surface Energy and Work Function},
  author = {De Waele, Sam and Lejaeghere, Kurt and Sluydts, Michael and Cottenier, Stefaan},
  year = {2016},
  month = dec,
  volume = {94},
  pages = {235418},
  issn = {2469-9950},
  doi = {10.1103/PhysRevB.94.235418},
  file = {/Users/shyue/Zotero/storage/YU9454IP/2016 - De Waele et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {23}
}

@article{dexterTheoryConcentrationQuenching1954,
  title = {Theory of {{Concentration Quenching}} in {{Inorganic Phosphors}}},
  author = {Dexter, D L and Schulman, James H},
  year = {1954},
  volume = {22},
  pages = {1063},
  issn = {00219606},
  doi = {10.1063/1.1740265},
  abstract = {A theory is presented for concentration quenching in solid systems, based on the migration of excitation energy from one activator center to another and eventually to an imperfection which may act as an energy sink. Calculations are made on the dependence of the fluorescence yield on concentration, and to indicate typical activator concentrations at which appreciable quenching may be expected to occur. If the transition in the activator is of the electric dipole or electric quadrupole type, appreciable quenching may arise when the activator concentration is 10-3 to 10-2; if it is a magnetic dipole transition, transfer will occur by exchange, rather than by overlapping of magnetic dipole fields, and the critical concentration will be of the order of a few percent. The implications of transfer phenomena upon the observed absence of luminescence in most ``pure'' inorganic crystals are discussed, and it is concluded that transfer rates are so high in strongly absorbing crystals that the energy can easily migrate to a very few sinks dispersed throughout the lattice.},
  file = {/Users/shyue/Zotero/storage/K63ZBZ2V/1954 - Dexter, Schulman - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {6}
}

@article{didierElectrochemicalNaDeintercalationNaVO22011,
  title = {Electrochemical {{Na}}-{{Deintercalation}} from {{NaVO2}}},
  author = {Didier, C. and Guignard, M. and Denage, C. and Szajwaj, O. and Ito, S. and Saadoune, I. and Darriet, J. and Delmas, C.},
  year = {2011},
  volume = {14},
  pages = {A75--A78},
  abstract = {Thispaper describes the preparation of NaxVO2 phases by means ofelectrochemical deintercalation. The curves V = f(x) show that the process isreversible up to x = 0.5 and they indicate the presence ofmultiple single phase domains in the range 1 \textbackslash textless x \textbackslash textless 0.5. Two singlephases have been successfully isolated for Na1/2VO2 and Na2/3VO2 compositions;we report here the first X-ray powder diffraction measurements ofthese phases. They present a O'3-type monoclinic distortion of theO3 rhombohedral phase observed for Na1VO2. The evolution of cellparameters with sodium deintercalation is comparable with other AxMO2 layeredoxides. \textcopyright 2011 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/4QTEDN47/2011 - Didier et al. - Electrochem. Solid-State Lett.pdf},
  journal = {Electrochem. Solid-State Lett.},
  number = {5}
}

@article{didierThermallyElectrochemicallyDriven2016,
  title = {Thermally and {{Electrochemically Driven Topotactical Transformations}} in {{Sodium Layered Oxides Na}} \textbackslash textlesssub\textbackslash textgreaterx\textbackslash textless/Sub\textbackslash textgreater {{VO}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater},
  author = {Didier, Christophe and Guignard, Marie and Suchomel, Matthew R. and Carlier, Dany and Darriet, Jacques and Delmas, Claude},
  year = {2016},
  pages = {acs.chemmater.5b04882},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b04882},
  file = {/Users/shyue/Zotero/storage/VRLTAKKI/2016 - Didier et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{dingAMCaSr2017,
  title = {{$\alpha$}-{{M}} 3 {{B}} 2 {{N}} 4 ({{M}} = {{Ca}}, {{Sr}}):{{Eu}} 3+ : {{A Nitride}}-Based {{Red Phosphor}} with a {{Sharp Emission Line}} and {{Broad Excitation Band Used}} for {{WLED}}},
  author = {Ding, Jianyan and Wu, Quansheng and Li, Yanyan and Long, Qiang and Wang, Yichao and Ma, Xinlong and Wang, Yuhua},
  year = {2017},
  month = may,
  volume = {121},
  pages = {10102--10111},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.7b01945},
  file = {/Users/shyue/Zotero/storage/4PXXRY6N/2017 - Ding et al. - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {18}
}

@article{dingChangeConductivitySalt2001,
  title = {Change of {{Conductivity}} with {{Salt Content}}, {{Solvent Composition}}, and {{Temperature}} for {{Electrolytes}} of {{LiPF}}[Sub 6] in {{Ethylene Carbonate}}-{{Ethyl Methyl Carbonate}}},
  author = {Ding, M. S. and Xu, K. and Zhang, S. S. and Amine, K. and Henriksen, G. L. and Jow, T. R.},
  year = {2001},
  volume = {148},
  pages = {A1196},
  issn = {00134651},
  doi = {10.1149/1.1403730},
  file = {/Users/shyue/Zotero/storage/YV9GLXTX/2001 - Ding et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{dingCyclePerformanceImprovement2012,
  title = {Cycle Performance Improvement of {{NaCrO2}} Cathode by Carbon Coating for Sodium Ion Batteries},
  author = {Ding, Jing-Jing and Zhou, Yong-Ning and Sun, Qian and Fu, Zheng-Wen.},
  year = {2012},
  month = aug,
  volume = {22},
  pages = {85--88},
  issn = {13882481},
  doi = {10.1016/j.elecom.2012.06.001},
  abstract = {The physical and electrochemical behaviors of the carbon-coated NaCrO2 electrodes for sodium-ion batteries are investigated for the first time. The discharge capacity of carbon-coated NaCrO2 after the 40th cycle remains 110 mAh g-1. The carbon-coated NaCrO2 shows better performances in terms of the larger discharge capacity and improved cycle stability than naked NaCrO2. Our results have demonstrated the feasibility of the carbon-coating in improving the cyclic stability of electrode materials for sodium ion batteries.},
  file = {/Users/shyue/Zotero/storage/E66FL5RE/2012 - Ding et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {Carbon coating,Cathode material,sodium chromate cathode carbon coating ion battery,Sodium chromium oxides,Sodium ion battery}
}

@article{dingDiffusionElectrochemicalStability2012,
  title = {H+ Diffusion and Electrochemical Stability of {{Li1}}+x+{{yAlxTi2}}-{{xSiyP3}}-{{yO12}} Glass in Aqueous {{Li}}/Air Battery Electrolytes},
  author = {Ding, Fei and Xu, Wu and Shao, Yuyan and Chen, Xilin and Wang, Zhiguo and Gao, Fei and Liu, Xingjiang and Zhang, Ji-Guang},
  year = {2012},
  month = sep,
  volume = {214},
  pages = {292--297},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2012.04.058},
  file = {/Users/shyue/Zotero/storage/HQJ8UJKF/2012 - Ding et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{dingElectrochemicalPropertiesP2phase2013,
  title = {Electrochemical Properties of {{P2}}-Phase {{Na0}}.{{74CoO2}} Compounds as Cathode Material for Rechargeable Sodium-Ion Batteries},
  author = {Ding, J.J. and Zhou, Y.N. and Sun, Q. and Yu, X.Q. and Yang, X.Q. and Fu, Z.W.},
  year = {2013},
  month = jan,
  volume = {87},
  pages = {388--393},
  issn = {00134686},
  doi = {10.1016/j.electacta.2012.09.058},
  abstract = {P2-phase Na0.74CoO2 cathode material prepared by a solid-state method exhibits the specific discharge capacity of 107 mAh g-1 at 0.1 C with good cycling performance for rechargeable sodium ion batteries. The voltage polarization between charging and discharging at 0.1 C rate is about 150\textendash 250 mV and the coulombic efficiency in each cycle is about 89\%. The expansion and compression in c-axis of the NaxCoO2 unit cell during the Na intercalation/deintercalation is revealed by ex situ XRD. XPS and in situ XAS data directly confirm that deintercalation/intercalation of Na ions from/into the layered structure proceeds with the Co3+/Co4+ redox reaction.},
  file = {/Users/shyue/Zotero/storage/J48XF23V/2013 - Ding et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta}
}

@article{dingIdentificationActiveSites2015,
  title = {Identification of Active Sites in {{CO}} Oxidation and Water-Gas Shift over Supported {{Pt}} Catalysts},
  author = {Ding, Kunlun and Gulec, Ahmet and Johnson, Alexis M and Schweitzer, Neil M and Stucky, Galen D and Marks, Laurence D and Stair, Peter C},
  year = {2015},
  month = oct,
  volume = {350},
  pages = {189--192},
  issn = {0036-8075},
  doi = {10.1126/science.aac6368},
  file = {/Users/shyue/Zotero/storage/L8JX6MFH/2015 - Ding et al. - Science.pdf},
  journal = {Science},
  number = {6257}
}

@article{dingKVOPO4NewHigh2018,
  title = {{{KVOPO4}} : {{A New High Capacity Multielectron Na}}-{{Ion Battery Cathode}}},
  author = {Ding, Jia and Lin, Yuh-chieh and Liu, Jue and Rana, Jatinkumar and Zhang, Hanlei and Zhou, Hui and Chu, Iek-heng and Wiaderek, Kamila M and Omenya, Fredrick and Chernova, Natasha A and Chapman, Karena W and Piper, Louis F J and Ong, Shyue Ping and Whittingham, M Stanley},
  year = {2018},
  month = may,
  volume = {1800221},
  pages = {1800221},
  issn = {16146832},
  doi = {10.1002/aenm.201800221},
  abstract = {Sodium ion batteries have attracted much attention in recent years, due to the higher abundance and lower cost of sodium, as an alternative to lithium ion batteries. However, a major challenge is their lower energy density. In this work, we report a novel multi-electron cathode material, KVOPO4 , for sodium ion batteries. Due to the unique polyhedral framework, the V3+ {$\leftrightarrow$} V4+ {$\leftrightarrow$} V5+ redox couple was for the first time fully activated by sodium ions in a vanadyl phosphate phase. The KVOPO4 based cathode delivered reversible multiple sodium (i.e. maximum 1.66 Na + per formula unit) storage capability, which leads to a high specific capacity of 235 Ah kg-1 . Combining an average voltage of 2.56 V vs. Na/Na + , a high practical energy density of over 600 Wh kg-1 was achieved, the highest yet reported for any sodium cathode material. The cathode exhibits a very small volume change upon cycling (1.4\% for 0.64 sodium and 8.0\% for 1.66 sodium ions). Density functional theory (DFT) calculations indicate that the KVOPO4 framework is a 3D ionic conductor with a reasonably, low Na+ migration energy barrier of {$\approx$}450 meV, in line with the good rate capability obtained.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/HZLUTDW2/2018 - Ding et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{dingNovelRedGreen2015,
  title = {Novel Red and Green Emitting {{Li}} 2 {{SiN}} 2 :{{Eu}} 3+ /{{Tb}} 3+ Phosphors with a Broad Charge Transfer Band},
  author = {Ding, Jianyan and Li, Yanyan and Wu, Quansheng and Long, Qiang and Wang, Chuang and Wang, Yuhua},
  year = {2015},
  volume = {3},
  pages = {8542--8549},
  issn = {2050-7526},
  doi = {10.1039/C5TC01508A},
  abstract = {The radial free-standing TiO2 nanowires were rooted into TiO2 nanoparticles film coated Ti wire via a facile hydrothermal method. This TiO2 nanowires-modified nanoparticles bilayer film acted as a multifunctional role for enhancing solar cells efficiency: light trapping, modification of thin film surface cracks, electricity-generation properties and providing fast electron transfer pathway. The study results revealed that the three-dimensional (3D) dye-sensitized solar cells fabricated with TiO2 bilayer film increased by 32.7\% in the max output power as compared to the TiO2 NPs film under AM1.5G condition. This increase is mainly attributed to the better light scattering of the TiO2 bilayer film. [on SciFinder(R)]},
  file = {/Users/shyue/Zotero/storage/9U49KNNP/2015 - Ding et al. - J. Mater. Chem. C.pdf},
  journal = {J. Mater. Chem. C},
  keywords = {Nanoparticle,Nanowire,Solar cell,TiO2},
  number = {33},
  pmid = {24173598}
}

@article{dingTunableStackingFault2018,
  title = {Tunable Stacking Fault Energies by Tailoring Local Chemical Order in {{CrCoNi}} Medium-Entropy Alloys},
  author = {Ding, Jun and Yu, Qin and Asta, Mark and Ritchie, Robert O.},
  year = {2018},
  month = sep,
  volume = {115},
  pages = {8919--8924},
  issn = {0027-8424, 1091-6490},
  doi = {10.1073/pnas.1808660115},
  abstract = {High-entropy alloys (HEAs) are an intriguing new class of metallic materials due to their unique mechanical behavior. Achieving a detailed understanding of structure\textendash property relationships in these materials has been challenged by the compositional disorder that underlies their unique mechanical behavior. Accordingly, in this work, we employ first-principles calculations to investigate the nature of local chemical order and establish its relationship to the intrinsic and extrinsic stacking fault energy (SFE) in CrCoNi medium-entropy solid-solution alloys, whose combination of strength, ductility, and toughness properties approaches the best on record. We find that the average intrinsic and extrinsic SFE are both highly tunable, with values ranging from -43 to 30 mJ{$\cdot$}m-2 and from -28 to 66 mJ{$\cdot$}m-2, respectively, as the degree of local chemical order increases. The state of local ordering also strongly correlates with the energy difference between the face-centered cubic (fcc) and hexagonal close-packed (hcp) phases, which affects the occurrence of transformation-induced plasticity. This theoretical study demonstrates that chemical short-range order is thermodynamically favored in HEAs and can be tuned to affect the mechanical behavior of these alloys. It thus addresses the pressing need to establish robust processing\textendash structure\textendash property relationships to guide the science-based design of new HEAs with targeted mechanical behavior.},
  copyright = {\textcopyright{} 2018 . http://www.pnas.org/site/aboutpnas/licenses.xhtmlPublished under the PNAS license.},
  file = {/Users/shyue/Zotero/storage/CC754RHS/Ding et al. - 2018 - Tunable stacking fault energies by tailoring local.pdf;/Users/shyue/Zotero/storage/WVELTMLN/8919.html},
  journal = {Proceedings of the National Academy of Sciences},
  keywords = {local chemical order,medium-entropy alloys,stacking fault energy,transformation-induced plasticity},
  language = {en},
  number = {36},
  pmid = {30127034}
}

@article{dingTuningElementDistribution2019,
  title = {Tuning Element Distribution, Structure and Properties by Composition in High-Entropy Alloys},
  author = {Ding, Qingqing and Zhang, Yin and Chen, Xiao and Fu, Xiaoqian and Chen, Dengke and Chen, Sijing and Gu, Lin and Wei, Fei and Bei, Hongbin and Gao, Yanfei and Wen, Minru and Li, Jixue and Zhang, Ze and Zhu, Ting and Ritchie, Robert O. and Yu, Qian},
  year = {2019},
  month = oct,
  volume = {574},
  pages = {223--227},
  issn = {0028-0836, 1476-4687},
  doi = {10.1038/s41586-019-1617-1},
  file = {/Users/shyue/Zotero/storage/TVWXA28P/Ding et al. - 2019 - Tuning element distribution, structure and propert.pdf},
  journal = {Nature},
  language = {en},
  number = {7777}
}

@article{dionErratumVanWaals2005,
  title = {Erratum: {{Van}} Der {{Waals Density Functional}} for {{General Geometries}} [{{Phys}}. {{Rev}}. {{Lett}}. 92, 246401 (2004)]},
  author = {Dion, M. and Rydberg, H. and Schr{\"o}der, E. and Langreth, D. and Lundqvist, B.},
  year = {2005},
  month = sep,
  volume = {95},
  pages = {109902},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.95.109902},
  file = {/Users/shyue/Zotero/storage/2XNFFDI7/2005 - Dion et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {10}
}

@article{dionneSpectralOriginsHigh2011,
  title = {Spectral Origins of High {{Faraday}} Rotation at 1.5-{$M$}m Wavelength from {{Fe}} and {{Co}} in {{SrTiO3}} Films},
  author = {Dionne, Gerald F. and Bi, Lei and Kim, H.-S. and a. Ross, C.},
  year = {2011},
  volume = {109},
  pages = {07B761},
  issn = {00218979},
  doi = {10.1063/1.3562260},
  abstract = {Measurements of Faraday rotation (FR) in [001]-oriented epitaxial films of SrTi1xFexO3 and SrTi1xCoxO3 with x{$\frac{1}{4}$}0.4 and 0.3, respectively, indicate that FR constants (103 deg/cm) of these perovskite compounds can approach those of (Bi,Y)3Fe5O12 garnet used in fiber-optical isolators at a wavelength of 1.5 lm. Because the magnetic site in a stoichiometric host is occupied by Ti4\th, substituted Fe or Co must also be 4\th. A reduction to Fe3\th, Fe2\th, and Co3\th, Co2\th{} is also expected from O2\textendash{} loss during the deposition process. The orbital energy-level structures in an octahedral site are examined for the existence of transitions that could account for the similar high FR effects. It was determined that only Fe4\th{} and Co4\th{} in low-spin states can satisfy the selection rules. The observation that the respective coercive fields of the FR(H) hysteresis loops exceed those of the magnetic moment M(H) lends credence to the argument that the unquenched orbital angular momentum acting with spin-orbit coupling can become the dominating influence on collective magnetic alignment.},
  file = {/Users/shyue/Zotero/storage/8UC5GQK5/2011 - Dionne et al. - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {7}
}

@article{dionVanWaalsDensity2004,
  title = {Van Der {{Waals Density Functional}} for {{General Geometries}}},
  author = {Dion, M. and Rydberg, H. and Schr{\"o}der, E. and Langreth, D. C. and Lundqvist, B. I.},
  year = {2004},
  month = jun,
  volume = {92},
  pages = {22--25},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.92.246401},
  abstract = {A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van derWaals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.},
  file = {/Users/shyue/Zotero/storage/MCUG6ADE/2004 - Dion et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {24}
}

@article{distefanoSuperionicDiffusionFrustrated2017,
  title = {Superionic Diffusion through Frustrated Energy Landscape},
  author = {Di Stefano, D. and Miglio, A. and Robeyns, K. and Filinchuk, Y. and Lechartier, M. and Senyshyn, A. and Ishida, H. and Spannenberger, S. and Roling, B. and Kato, Y. and Hautier, G.},
  year = {2017},
  month = aug,
  volume = {356},
  pages = {1254--1259},
  abstract = {Solid-state materials with extremely high ionic diffusion are necessary to many technologies including all-solid-state Li-ion batteries. In this work, we demonstrate through experimental characterization and theoretical analysis that LiTi2(PS4)3 or LTPS shows exceptional Li-ion diffusion, an order of magnitude higher than current state-of-the-art superionic conductors. We propose a rationalization to this behavior by the frustrated energy landscape experienced by lithium ions in the LTPS framework. LTPS shows a unique crystal structure with no regular tetrahedral or octahedral sites for lithium to favorably occupy. This leads to a smooth energy landscape combining small energy barriers with numerous diffusion paths. This energy landscape is closer to a liquid than typical crystalline solids and is at the root of the exceptional diffusion behavior in LTPS. The concept of a crystalline framework with frustrated energy landscape offers an entirely new design principle to guide the search of future high performance superionic conductors.},
  file = {/Users/shyue/Zotero/storage/TSCIN357/2017 - Di Stefano et al. - Science.pdf},
  journal = {Science},
  number = {6344}
}

@inproceedings{dobleyLargePrototypeLithium2006,
  title = {8.1 {{Large Prototype Lithium Air Batteries}}},
  booktitle = {The Proceedings of the 42nd {{Power Sources Conference}}, {{Philadelphia}}, {{PA June}} 2006},
  author = {Dobley, Arthur and Morein, Christine and Roark, Ralph and Abraham, K.M.},
  year = {2006},
  pages = {3--6},
  file = {/Users/shyue/Zotero/storage/4IP76W88/2006 - Dobley et al. - The proceedings of the 42nd Power Sources Conference, Philadelphia, PA June 2006.pdf}
}

@inproceedings{dobleyNonaqueousLithiumAirBatteries2004,
  title = {Non-Aqueous {{Lithium}}-{{Air Batteries}} with an {{Advanced Cathode Structure}}},
  booktitle = {The Proceedings of the 41st Power Sources Conference},
  author = {Dobley, Arthur and Dicarlo, Joseph and Abraham, K M},
  year = {2004},
  address = {{Philadelphia, PA}},
  file = {/Users/shyue/Zotero/storage/29H4AAAK/2004 - Dobley, Dicarlo, Abraham - the proceedings of the 41st power sources conference.pdf},
  keywords = {air cathode,li-air,lithium air,non-aqueous,sem}
}

@article{doddPhaseDiagramLi2006,
  title = {Phase {{Diagram}} of {{Li}}[Sub x]{{FePO}}[Sub 4]},
  author = {Dodd, J. L. and Yazami, R. and Fultz, B.},
  year = {2006},
  volume = {9},
  pages = {A151},
  issn = {10990062},
  doi = {10.1149/1.2164548},
  file = {/Users/shyue/Zotero/storage/LREXBVW4/2006 - Dodd, Yazami, Fultz - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {3}
}

@article{doeffThinFilmSolid1995,
  title = {Thin Film Solid State Sodium Batteries for Electric Vehicles},
  author = {Doeff, M and Vrsco, STEVEN J. and Ma, Yanping and Peng, Marcus and Ding, Lei and C De Jonghe, Lutgard},
  year = {1995},
  month = oct,
  volume = {40},
  pages = {2205--2210},
  issn = {00134686},
  doi = {10.1016/0013-4686(95)00164-A},
  abstract = {Research from this laboratory on the sodium/solid polymer electrolyte (SPE) battery is described. Recent results show a performance level that equals or exceeds that of the better-known lithium analogs in terms of rate capability, cycle life and specific power, but at a lower projected cost per kilowatt hour, making sodium/SPE systems attractive for applications such as electric vehicles. Optimization of electrolyte composition and cathodes, using solid redox polymerization electrodes, sodium cobalt oxide or a new manganese oxide, is discussed, and areas for further study are suggested.},
  file = {/Users/shyue/Zotero/storage/LAQJA2KQ/1995 - Doeff et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {battery,manganese oxide,sodium,sodium cobalt oxide,solid polymer electrolyte},
  number = {13-14}
}

@article{doEvaluationNewColor2016,
  title = {Evaluation of New Color Metrics: {{Guidelines}} for Developing Narrow-Band Red Phosphors for {{WLEDs}}},
  author = {Do, Young Rag and Oh, Ji Hye and Eo, Yun Jae and Yoon, Hee Chang and Huh, Young-Duk},
  year = {2016},
  issn = {2050-7526},
  doi = {10.1039/C6TC02387H},
  abstract = {Phosphor-converted white-light-emitting diodes (pc-WLEDs) are rapidly becoming more popular in the lighting industry due to their energy savings, long lifetimes and environmentally friendly characteristics. The color rendering index (CRI, Ra) and the visual energy efficiency (luminous efficacy of radiation, LER) are the critical criteria to be considered when developing novel red phosphors for use in warm white pc-WLEDs to replace incandescent and fluorescent lamps. In this regard, narrow-band red-emitting materials have been intensively developed in terms of the CRI and LER in an effort to compliment the red deficiency of the widely commercialized Y3Al5O12:Ce 3+ (YAG) phosphor-based pc-WLEDs. However, CRIs are limited in their inability to guarantee good saturated colors of illuminated objects under a warm white color. Instead of using CRI values as criteria, a two-measure system encompassing the color fidelity score (Rf) and the color gamut score (Rg) was developed and adopted as Illuminating Engineering Society of North America (IES) technical memorandum TM-30-2015 for correct evaluations of the color rendition and to guide the optimization of LED light sources. In this review, we summarize the recent findings on novel narrow-band red phosphors, the improved color and visual energy properties of these phosphors, and their ability to improve the optical properties of corresponding warm white pc-WLED lightings. To solve the complex problem of overestimations of high-CRI values, we discuss the ways in which the narrow-band red phosphors affect the new color metrics (Rf, Rg, and color icon) and the LERs of tri-color pc-WLEDs while varying the narrow scale and blue-shifted peak position of red phosphors. These new color metrics and LER criteria provide guidelines with which many material and chemistry researchers can develop new red phosphors by optimizing the crystal structure, crystal rigidity, local symmetry, the number of available sites for activators, the selection of the host and activator, and other factors.},
  file = {/Users/shyue/Zotero/storage/XLZ8AD2L/2016 - Do et al. - J. Mater. Chem. C.pdf},
  journal = {J. Mater. Chem. C}
}

@article{dominkoImpactSynthesisConditions2008,
  title = {Impact of Synthesis Conditions on the Structure and Performance of {{Li2FeSiO4}}},
  author = {Dominko, R. and Conte, D.E. and Hanzel, D. and Gaberscek, M. and Jamnik, J.},
  year = {2008},
  month = apr,
  volume = {178},
  pages = {842--847},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2007.07.064},
  abstract = {Three different synthesis techniques (hydrothermal synthesis, modified Pechini synthesis and Pechini synthesis) were successfully used for preparation of Li2FeSiO4 samples. The obtained samples possess some differences in the morphology and in the particle size, as well as in the presence of in situ formed carbon. The best electrochemical performance has been obtained with the smallest particles embedded into carbon matrix. Such a Li2FeSiO4/C composite contains the highest amounts of impurities (Fe2O3, SiO2 and Li2SiO3) and only 68.8 at.\% of iron is in the form of FeII as detected byM\textasciidieresis ossbauer spectroscopy, respectively. Despite the highest amount of impurities, the sample shows the highest reversible capacity (approximately 100 mAh g-1 based on whole silicate-derived material).With the proper structuring of Li2FeSiO4/C composites, utilisation of large part of capacity is also possible at current densities corresponding to C/5 and C/2 cycling rate. A lower amount of impurities was found in the samples that do not contain any in situ carbon after synthesis. Among them, the highest purity is possessed by the sample prepared at 900 {$\smwhtcircle$}C, as determined using M\textasciidieresis ossbauer spectroscopy. The results obtained by M\textasciidieresis ossbauer spectroscopy and XRD analysis indicate on the differences in the crystal structure between the thermally treated samples and the sample prepared by hydrothermal synthesis.},
  file = {/Users/shyue/Zotero/storage/4XAUJ7IT/2008 - Dominko et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {carbon coating,li 2 fesio 4,li-ion batteries,orthosilicates,particles morphology},
  number = {2}
}

@article{dongElectronholeDiffusionLengths2015,
  title = {Electron-Hole Diffusion Lengths \textbackslash textgreater 175 m in Solution-Grown {{CH3NH3PbI3}} Single Crystals},
  author = {Dong, Qingfeng and Fang, Yanjun and Shao, Yuchuan and Mulligan, P. and Qiu, Jie and Cao, Lei and Huang, Jinsong},
  year = {2015},
  month = feb,
  volume = {347},
  pages = {967--970},
  issn = {0036-8075},
  doi = {10.1126/science.aaa5760},
  journal = {Science},
  number = {6225}
}

@article{dongEnvironmentallyfriendlyAqueousLi2016,
  title = {Environmentally-Friendly Aqueous {{Li}} ( or {{Na}} ) -Ion Battery with Fast Electrode Kinetics and Super-Long Life},
  author = {Dong, Xiaoli and Chen, Long and Liu, Jingyuan and Haller, Servane and Wang, Yonggang and Xia, Yongyao},
  year = {2016},
  volume = {2},
  pages = {1--8},
  issn = {2375-2548},
  doi = {10.1126},
  abstract = {Current rechargeable batteries generally display limited cycle life and slowelectrode kinetics and contain environmen- tally unfriendly components. Furthermore, their operation dependson the redox reactions of metal elements.We pres- entanoriginalbattery systemthatdependsontheredoxof I-/I3 - couple in liquid cathode andthe reversibleenolization in polyimide anode, accompanied by Li+ (or Na+) diffusion between cathode and anode through a Li+/Na+ exchange polymermembrane. There are no metal element\textendash based redox reactions in this battery, and Li+ (orNa+)is onlyusedfor charge transfer.Moreover, the components (electrolyte/electrode) of this system are environment-friendly. Both elec- trodes aredemonstrated tohave very fastkinetics, whichgives thebatteryasupercapacitor-likehighpower. It caneven be cycled 50,000 timeswhen operatedwithin the electrochemicalwindowof 0 to 1.6V. Such a systemmight shed light on the design of high-safety and low-cost batteries for grid-scale energy storage.},
  file = {/Users/shyue/Zotero/storage/XK7IJK5M/2016 - Dong et al. - Science Advances.pdf},
  journal = {Science Advances},
  number = {January},
  pmid = {8629022}
}

@article{dongMolybdenumNitrideBased2011,
  title = {Molybdenum Nitride Based Hybrid Cathode for Rechargeable Lithium-{{O}}(2) Batteries.},
  author = {Dong, Shanmu and Chen, Xiao and Zhang, Kejun and Gu, Lin and Zhang, Lixue and Zhou, Xinhong and Li, Lanfeng and Liu, Zhihong and Han, Pengxian and Xu, Hongxia and Yao, Jianhua and Zhang, Chuanjian and Zhang, Xiaoying and Shang, Chaoqun and Cui, Guanglei and Chen, Liquan},
  year = {2011},
  month = oct,
  volume = {47},
  pages = {11291--3},
  issn = {1364-548X},
  doi = {10.1039/c1cc14427h},
  abstract = {Molybdenum nitride/nitrogen-doped graphene nanosheets (MoN/NGS) are synthesized and used as an alternative O(2) electrode for Li-O(2) batteries. In comparison with electrocatalysts proposed previously, this hybrid cathode exhibits a high discharge potential (around 3.1 V) and a considerable specific capacity (1490 mA h g(-1), based on carbon + electrocatalyst).},
  file = {/Users/shyue/Zotero/storage/45QDH3ZP/2011 - Dong et al. - Chemical communications (Cambridge, England).pdf},
  journal = {Chemical communications (Cambridge, England)},
  number = {40}
}

@article{dorenbosRelationEuCe2003,
  title = {Relation between {{Eu}} {\textsuperscript{2 }} and {{Ce}} {\textsuperscript{3 }} f D-Transition Energies in Inorganic Compounds},
  author = {Dorenbos, P},
  year = {2003},
  month = jul,
  volume = {15},
  pages = {4797--4807},
  issn = {0953-8984, 1361-648X},
  doi = {10.1088/0953-8984/15/27/311},
  abstract = {Data available on the fd-transition energies of Ce3+ in inorganic compounds are compared with those of Eu2+ in the same compounds. Despite differing charge compensating defects, clear correlation was found. The redshift of absorption, the Stokes shift of emission, the centroid shift of the 5d configuration and the total crystal field splitting of the 5d levels of Eu2+ and Ce3+ all appear to be linearly related to one another. The values for Eu2+ are about 0.7 times those for Ce3+. This implies that spectroscopic properties known for Ce3+ can be employed to roughly predict spectroscopic properties for Eu2+ and vice versa. The findings for Ce3+ and Eu2+ can be generalized to all trivalent and divalent lanthanides.},
  file = {/Users/shyue/Zotero/storage/2CZFD4XH/Dorenbos - 2003 - Relation between Eu sup2 sup and Ce sup3 .pdf},
  journal = {Journal of Physics: Condensed Matter},
  language = {en},
  number = {27}
}

@article{douAtomicallyThinTwodimensional2015,
  title = {Atomically Thin Two-Dimensional Organic-Inorganic Hybrid Perovskites},
  author = {Dou, Letian and Wong, Andrew B and Yu, Yi and Lai, Minliang and Kornienko, Nikolay and Ginsberg, Naomi S and Wang, Lin-wang and Alivisatos, A Paul and Yang, Peidong},
  year = {2015},
  volume = {349},
  pages = {1518--1521},
  issn = {0036-8075},
  doi = {10.1126/science.aac7660},
  journal = {Science (New York, N.Y.)},
  number = {6255}
}

@article{douxStackPressureConsiderations2019,
  title = {Stack {{Pressure Considerations}} for {{Room}}-{{Temperature All}}-{{Solid}}-{{State Lithium Metal Batteries}}},
  author = {Doux, Jean-Marie and Nguyen, Han and Tan, Darren H. S. and Banerjee, Abhik and Wang, Xuefeng and Wu, Erik A. and Jo, Chiho and Yang, Hedi and Meng, Ying Shirley},
  year = {2019},
  month = nov,
  pages = {1903253},
  issn = {1614-6832, 1614-6840},
  doi = {10.1002/aenm.201903253},
  file = {/Users/shyue/Zotero/storage/MPZA3RI9/Doux et al. - 2019 - Stack Pressure Considerations for Room‐Temperature.pdf},
  journal = {Advanced Energy Materials},
  language = {en}
}

@article{doveIntroductionTheoryLattice2011,
  title = {Introduction to the Theory of Lattice Dynamics},
  author = {Dove, M.T.},
  year = {2011},
  month = jun,
  volume = {12},
  pages = {123--159},
  issn = {2107-7223},
  doi = {10.1051/sfn/201112007},
  journal = {\'Ecole th\'ematique de la Soci\'et\'e Fran\c{c}aise de la Neutronique}
}

@techreport{DraftPlugInHybrid2007,
  title = {Draft {{Plug}}-{{In Hybrid Electric Vehicle R}}\&{{D Plan}}},
  year = {2007},
  pages = {17--24},
  institution = {{Department Of Energy FreedomCAR And Vehicle Technologies}},
  file = {/Users/shyue/Zotero/storage/ZFNSWFQR/2007 - Unknown - Unknown(2).pdf}
}

@article{dreuwSinglereferenceInitioMethods2005,
  title = {Single-Reference Ab Initio Methods for the Calculation of Excited States of Large Molecules},
  author = {Dreuw, Andreas and {Head-Gordon}, Martin},
  year = {2005},
  volume = {105},
  pages = {4009--4037},
  issn = {00092665},
  doi = {10.1021/cr0505627},
  abstract = {A review of single-ref. ab initio excited state methods, which are applicable to large mols. and do not explicitly include correlation through the ground-state wave function. CIS, TDHF, and TDDFT are rigorously introduced by outlining their derivations and theor. footing, where special emphasis is put on their relations to each other. Different methods for the anal. of complicated electronically excited states are reviewed and comparatively discussed. The applicability of the presented methods is outlined, their limitations are show, and out their strengths and weaknesses are pointed out. [on SciFinder (R)]},
  file = {/Users/shyue/Zotero/storage/JAGCKAC6/2005 - Dreuw, Head-Gordon - Chemical Reviews.pdf},
  journal = {Chemical Reviews},
  number = {11},
  pmid = {16277369}
}

@article{dreyerThermodynamicOriginHysteresis2010,
  title = {The Thermodynamic Origin of Hysteresis in Insertion Batteries.},
  author = {Dreyer, Wolfgang and Jamnik, Janko and Guhlke, Clemens and Huth, Robert and Mo{\v s}kon, Jo{\v z}e and Gaber{\v s}{\v c}ek, Miran},
  year = {2010},
  month = apr,
  pages = {1--6},
  issn = {1476-1122},
  doi = {10.1038/nmat2730},
  abstract = {Lithium batteries are considered the key storage devices for most emerging green technologies such as wind and solar technologies or hybrid and plug-in electric vehicles. Despite the tremendous recent advances in battery research, surprisingly, several fundamental issues of increasing practical importance have not been adequately tackled. One such issue concerns the energy efficiency. Generally, charging of 10(10)-10(17) electrode particles constituting a modern battery electrode proceeds at (much) higher voltages than discharging. Most importantly, the hysteresis between the charge and discharge voltage seems not to disappear as the charging/discharging current vanishes. Herein we present, for the first time, a general explanation of the occurrence of inherent hysteretic behaviour in insertion storage systems containing multiple particles. In a broader sense, the model also predicts the existence of apparent equilibria in battery electrodes, the sequential particle-by-particle charging/discharging mechanism and the disappearance of two-phase behaviour at special experimental conditions.},
  file = {/Users/shyue/Zotero/storage/JJREMMXH/2010 - Dreyer et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {April},
  pmid = {20383130}
}

@article{drezenEffectParticleSize2007,
  title = {Effect of Particle Size on {{LiMnPO4}} Cathodes},
  author = {Drezen, Thierry and Kwon, Nam-Hee and Bowen, Paul and Teerlinck, Ivo and Isono, Motoshi and Exnar, Ivan},
  year = {2007},
  month = dec,
  volume = {174},
  pages = {949--953},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2007.06.203},
  abstract = {LiMnPO4 was synthesized using a sol\textendash gel method and tested as a cathode material for lithium ion batteries. After calcination at temperatures between 520 and 600 \textdegree C, primary particle sizes in the range of 140\textendash 220 nm were achieved. Subsequent dry ball milling reduced the primary particle diameters from 130 to 90 nm, depending on time of ball milling. Reversible capacities of 156 mAh g-1 at C/100 and 134 mAh g-1 at C/10 were measured. At 92\% and 79\% of the theoretical values, respectively, these are the highest values reported to date for this material. At faster charging rates, the electrochemical performance was found to be improved when smaller LiMnPO4 particles were used.},
  file = {/Users/shyue/Zotero/storage/AEC2NR4I/2007 - Drezen et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {cathode material,limnpo4,lithium ion battery,rate capacity and particle size effects,sol–gel synthesis,specific energy storage},
  number = {2}
}

@article{drizaLongrangeTransferElectronphonon2012,
  title = {Long-Range Transfer of Electron-Phonon Coupling in Oxide Superlattices.},
  author = {Driza, N and {Blanco-Canosa}, S and Bakr, M and Soltan, S and Khalid, M and Mustafa, L and Kawashima, K and Christiani, G and Habermeier, H-U and Khaliullin, G and Ulrich, C and Le Tacon, M and Keimer, B},
  year = {2012},
  month = aug,
  volume = {11},
  pages = {675--81},
  issn = {1476-1122},
  doi = {10.1038/nmat3378},
  abstract = {The electron-phonon interaction is of central importance for the electrical and thermal properties of solids, and its influence on superconductivity, colossal magnetoresistance and other many-body phenomena in correlated-electron materials is the subject of intense research at present. However, the non-local nature of the interactions between valence electrons and lattice ions, often compounded by a plethora of vibrational modes, presents formidable challenges for attempts to experimentally control and theoretically describe the physical properties of complex materials. Here we report a Raman scattering study of the lattice dynamics in superlattices of the high-temperature superconductor YBa(2)Cu(3)O(7) (YBCO) and the colossal-magnetoresistance compound La(2/3)Ca(1/3)MnO(3) that suggests a new approach to this problem. We find that a rotational mode of the MnO(6) octahedra in La(2/3)Ca(1/3)MnO(3) experiences pronounced superconductivity-induced line-shape anomalies, which scale linearly with the thickness of the YBCO layers over a remarkably long range of several tens of nanometres. The transfer of the electron-phonon coupling between superlattice layers can be understood as a consequence of long-range Coulomb forces in conjunction with an orbital reconstruction at the interface. The superlattice geometry thus provides new opportunities for controlled modification of the electron-phonon interaction in complex materials.},
  file = {/Users/shyue/Zotero/storage/NU5SHI7H/2012 - Driza et al. - Nature materials.pdf},
  journal = {Nature materials},
  number = {8},
  pmid = {22797829}
}

@article{druceSurfaceTerminationSubsurface2014,
  title = {Surface Termination and Subsurface Restructuring of Perovskite-Based Solid Oxide Electrode Materials},
  author = {Druce, J. and T{\'e}llez, H. and Burriel, M. and Sharp, M. D. and Fawcett, L. J. and Cook, S. N. and McPhail, D. S. and Ishihara, T. and Brongersma, H. H. and a. Kilner, J.},
  year = {2014},
  month = jul,
  volume = {7},
  pages = {3593--3599},
  issn = {1754-5692},
  doi = {10.1039/C4EE01497A},
  file = {/Users/shyue/Zotero/storage/UPEWMBX2/2014 - Druce et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {11}
}

@article{druffelExperimentalDemonstrationElectride2016,
  title = {Experimental {{Demonstration}} of an {{Electride}} as a {{2D Material}}},
  author = {Druffel, Daniel L. and Kuntz, Kaci L. and Woomer, Adam H. and Alcorn, Francis M. and Hu, Jun and Donley, Carrie L. and Warren, Scott C.},
  year = {2016},
  volume = {138},
  pages = {16089--16094},
  issn = {15205126},
  doi = {10.1021/jacs.6b10114},
  abstract = {Because of their loosely bound electrons, electrides offer physical properties useful in chemical synthesis and electronics. For these applications and others, nanosized electrides offer advantages, but to-date no electride has been synthesized as a nanomaterial. We demonstrate experimentally that Ca2N, a layered electride in which layers of atoms are separated by layers of a 2D electron gas (2DEG), can be exfoliated into two-dimensional (2D) nanosheets using liquid exfoliation. The 2D flakes are stable in a nitrogen atmosphere or in select organic solvents for at least one month. Electron microscopy and elemental analysis reveal that the 2D flakes retain the crystal structure and stoichiometry of the parent 3D Ca2N. In addition, the 2D flakes exhibit metallic character and an optical response that agrees with DFT calculations. Together these findings suggest that the 2DEG is preserved in the 2D material. With this work, we bring electrides into the nanoregime and experimentally demonstrate a 2D electride, Ca(2)dN.},
  file = {/Users/shyue/Zotero/storage/LB7CTVPC/2016 - Druffel et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {49}
}

@article{dualehThermalBehaviorMethylammonium2014,
  title = {Thermal Behavior of Methylammonium Lead-Trihalide Perovskite Photovoltaic Light Harvesters},
  author = {Dualeh, Amalie and Gao, Peng and Seok, Sang Il and Nazeeruddin, Mohammad Khaja and Gr??tzel, Michael},
  year = {2014},
  volume = {26},
  pages = {6160--6164},
  issn = {15205002},
  doi = {10.1021/cm502468k},
  abstract = {Recently org.-inorg. hybrid perovskites have attracted attention as light harvesting materials in mesoscopic cells. While a considerable no. of deposition and formation methods have been reported for the perovskite cryst. material, most involve a annealing step. As such the thermal behavior of this material and its individual components is of crucial interest. Here we examine the thermal properties of the CH3NH3PbX3 (X=I or Cl) perovskite using thermogravimetric anal. The role of the precursors is exposed and the effect of the formation of excess org. species is investigated. The sublimation behavior of the org. component is intensively scrutinized. Furthermore differential scanning calorimetry is employed to probe the crystal phase structure, revealing subtle differences depending on the deposition method. [on SciFinder(R)]},
  journal = {Chemistry of Materials},
  number = {21}
}

@article{duanDensityFunctionalTheory2009,
  title = {Density Functional Theory Studies of the Structural, Electronic, and Phonon Properties of {{Li2O}} and {{Li2CO3}}: {{Application}} to {{CO2}} Capture Reaction},
  author = {Duan, Yuhua and Sorescu, Dan},
  year = {2009},
  month = jan,
  volume = {79},
  pages = {1--18},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.79.014301},
  file = {/Users/shyue/Zotero/storage/RTBDFWP3/2009 - Duan, Sorescu - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {1}
}

@article{duanMolecularDynamicsStudy2005,
  title = {Molecular Dynamics Study of the Binary {{Cu46Zr54}} Metallic Glass Motivated by Experiments: {{Glass}} Formation and Atomic-Level Structure},
  author = {Duan, Gang and Xu, Donghua and Zhang, Qing and Zhang, Guoyun and Cagin, Tahir and Johnson, William and Goddard, William},
  year = {2005},
  month = jun,
  volume = {71},
  pages = {224208},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.71.224208},
  abstract = {We have identified a binary bulk metallic glass forming alloy Cu46Zr54 by analyzing the structure and thermal behaviors of copper mold cast samples using x-ray diffraction, transmission electron microscopy, and differential scanning calorimeter. Motivated by these experimental results, we fitted the effective Rosato- Guillope-Legrand-type force field parameters for the binary Cu-Zr alloy system and the atomistic description of glass formation and structure analysis of the Cu46Zr54 alloy based on molecular dynamics simulation will be also presented.},
  file = {/Users/shyue/Zotero/storage/KLY2YUGD/2005 - Duan et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{duchardtSuperionConductorNa2018,
  title = {Superion {{Conductor Na}} 11.1 {{Sn}} 2.1 {{P}} 0.9 {{Se}} 12 : {{Lowering}} the {{Activation Barrier}} of {{Na}} + {{Conduction}} in {{Quaternary}} 1\textendash 4\textendash 5\textendash 6 {{Electrolytes}}},
  author = {Duchardt, Marc and Neuberger, Sven and Ruschewitz, Uwe and Krauskopf, Thorben and Zeier, Wolfgang G. and {Schmedt auf der G{\"u}nne}, J{\"o}rn and Adams, Stefan and Roling, Bernhard and Dehnen, Stefanie},
  year = {2018},
  month = jun,
  volume = {30},
  pages = {4134--4139},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.8b01656},
  abstract = {\textcopyright{} 2018 American Chemical Society. We report on the first quaternary selenide-based Na+ superionic solid electrolyte, Na11.1Sn2.1P0.9Se12 (further denoted as NaSnPSe), which shows virtually the same room temperature Na+ ion conductivity (3.0 mS/cm) as the current record holder for sulfide-based systems, Na11Sn2PS12 (denoted as NaSnPS), but with a considerably lower activation energy of 0.30 eV. Both electrolytes belong to the currently highly topical class of solids comprising group I, IV, V, and VI atoms, which we summarize as 1-4-5-6 electrolytes. Herein, they are compared to each other with regard to their structural characteristics and the resulting ion transport properties. The lower activation energy of Na+ ion transport in NaSnPSe is well in line with the results of speed of sound measurements, Raman spectroscopy, bond-valance site energy calculations and molecular dynamics simulations, all of which point to a lower lattice rigidity and to weaker Na-chalcogen interactions as compared to NaSnPS.},
  file = {/Users/shyue/Zotero/storage/4XAHYFK5/2018 - Duchardt et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {12}
}

@article{dudarevElect

license_type: permissive

branch_name: refs/heads/master

extension: bib