text:
not decreasing below the coordination in the end compounds, represents the requirement for fast transformation kinetics. We also demonstrate the effectiveness of the structure-mapping algorithm in combination with the coordination analysis in studying transformations between polymorphs for which a detailed atomic-level picture is presently elusive.},
  file = {/Users/shyue/Zotero/storage/W3DIZ3UZ/2017 - Stevanovic et al. - ArXiv e-prints.pdf},
  journal = {ArXiv e-prints},
  keywords = {metastability,phase transformations,polymorphism,structure prediction}
}

@article{stevensHighCapacityAnode2000,
  title = {High {{Capacity Anode Materials}} for {{Rechargeable Sodium}}-{{Ion Batteries}}},
  author = {a. Stevens, D. and Dahn, J. R.},
  year = {2000},
  volume = {147},
  pages = {1271},
  issn = {00134651},
  doi = {10.1149/1.1393348},
  abstract = {Electrochemical techniques have been used to study the reversible insertion of sodium into hard-carbon host structures at room temperature. In this paper we compare these results with those for lithium insertion in the same materials and demonstrate the presence of similar alkali metal insertion mechanisms in both cases. Despite the gravimetric capacities being lower for sodium than lithium insertion, we have achieved a reversible sodium capacity of 300 mAh/g, close to that for lithium insertion in graphitic carbon anode materials. Such materials may therefore be useful as anodes in rechargeable sodium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/B3Z9ZQRY/2000 - Stevens, Dahn - Journal of The Electrochemical Society.pdf;/Users/shyue/Zotero/storage/R4BRGZ6I/2000 - Stevens, Dahn - Journal of The Electrochemical Society(2).pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{stevensMechanismsLithiumSodium2001,
  title = {The {{Mechanisms}} of {{Lithium}} and {{Sodium Insertion}} in {{Carbon Materials}}},
  author = {a. Stevens, D. and Dahn, J. R.},
  year = {2001},
  volume = {148},
  pages = {A803},
  issn = {00134651},
  doi = {10.1149/1.1379565},
  file = {/Users/shyue/Zotero/storage/V7VB8B25/2001 - Stevens, Dahn - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {8}
}

@article{stevensonStrengthsChemicalBonds1955,
  title = {The {{Strengths}} of {{Chemical Bonds}}},
  author = {Stevenson, D. P.},
  year = {1955},
  month = apr,
  volume = {77},
  pages = {2350--2350},
  issn = {0002-7863},
  doi = {10.1021/ja01613a116},
  journal = {Journal of the American Chemical Society},
  number = {8}
}

@article{stoopCurvatureinducedSymmetryBreaking2015,
  title = {Curvature-Induced Symmetry Breaking Determines Elastic Surface Patterns},
  author = {Stoop, Norbert and Lagrange, Romain and Terwagne, Denis and Reis, Pedro M. and Dunkel, J{\"o}rn},
  year = {2015},
  issn = {1476-1122},
  doi = {10.1038/nmat4202},
  file = {/Users/shyue/Zotero/storage/EIIVDKXR/2015 - Stoop et al. - Nature Materials.pdf},
  journal = {Nature Materials},
  number = {February}
}

@article{stramareLithiumLanthanumTitanates2003,
  title = {Lithium {{Lanthanum Titanates}}: {{A Review}}},
  author = {Stramare, S. and Thangadurai, V. and Weppner, W.},
  year = {2003},
  month = oct,
  volume = {15},
  pages = {3974--3990},
  issn = {0897-4756},
  doi = {10.1021/cm0300516},
  abstract = {To date, the highest bulk lithium ion-conducting solid electrolyte is the perovskite (ABO3)- type lithium lanthanum titanate (LLT) Li3xLa(2/3)-x0(1/3)-2xTiO3 (0 \textbackslash textless x \textbackslash textless 0.16) and its related structure materials. The x 0.1 member exhibits conductivity of 1 10-3 S/cm at room temperature with an activation energy of 0.40 eV. The conductivity is comparable to that of commonly used polymer/liquid electrolytes. The ionic conductivity of LLT mainly depends on the size of the A-site ion cation (e.g., La or rare earth, alkali or alkaline earth), lithium and vacancy concentration, and the nature of the B-O bond. For example, replacement of La by other rare earth elements with smaller ionic radii than that of La decreases the lithium ion conductivity, while partial substitution of La by Sr (larger ionic radii than that of La) slightly increases the lithium ion conductivity. The high lithium ion conductivity of LLT is considered to be due to the large concentration of A-site vacancies, and the motion of lithium by a vacancy mechanism through the wide square planar bottleneck between the A sites. It is considered that BO6/TiO6 octahedra tilting facilitate the lithium ion mobility in the perovskite structure. The actual mechanism of lithium ion conduction is not yet clearly understood. In this paper, we review the structural properties, electrical conductivity, and electrochemical characterization of LLT and its related materials.},
  file = {/Users/shyue/Zotero/storage/TCCZ3YS8/2003 - Stramare, Thangadurai, Weppner - Chemistry of Materials(3).pdf},
  journal = {Chemistry of Materials},
  language = {en},
  number = {21}
}

@article{strangeUnderstandingValencyRare1999,
  title = {Understanding the Valency of Rare Earths from First-Principles Theory},
  author = {Strange, P and Svane, A and Temmerman, W M and Szotek, Z and Winter, H},
  year = {1999},
  volume = {399},
  pages = {756--758},
  issn = {0028-0836},
  doi = {10.1038/21595},
  abstract = {The rare-earth metals have high magnetic moments and a diverse range of magnetic structures. Their magnetic properties are determined by the occupancy of the strongly localized 4f electronic shells, while the outer s\textendash d electrons determine the bonding and other electronic properties. Most of the rare-earth atoms are divalent, but generally become trivalent in the metallic state. In some materials, the energy difference between these valence states is small and, by changing some external parameter (such as pressure), a transition from one to the other occurs. But the mechanism underlying this transition and the reason for the differing valence states are not well understood. Here we report first-principles electronic-structure calculations that enable us to determine both the valency and the lattice size as a function of atomic number, and hence understand the valence transitions. We find that there are two types of f electrons: localized core-like f electrons that determine the valency, and delocalized band-like f electrons that are formed through hybridization with the s\textendash d bands and which participate in bonding. The latter are found only in the trivalent systems; if their number exceeds a certain threshold, it becomes energetically favourable for these electrons to localize, causing a transition to a divalent ground state.},
  file = {/Users/shyue/Zotero/storage/M7GIUQXF/1999 - Strange et al. - Nature.pdf},
  journal = {Nature},
  number = {6738}
}

@article{stranksMetalhalidePerovskitesPhotovoltaic2015,
  title = {Metal-Halide Perovskites for Photovoltaic and Light-Emitting Devices},
  shorttitle = {Nat {{Nano}}},
  author = {Stranks, Samuel D. and Snaith, Henry J.},
  year = {2015},
  month = may,
  volume = {10},
  pages = {391--402},
  issn = {1748-3387},
  abstract = {Metal-halide perovskites are crystalline materials originally developed out of scientific curiosity. Unexpectedly, solar cells incorporating these perovskites are rapidly emerging as serious contenders to rival the leading photovoltaic technologies. Power conversion efficiencies have jumped from 3\% to over 20\% in just four years of academic research. Here, we review the rapid progress in perovskite solar cells, as well as their promising use in light-emitting devices. In particular, we describe the broad tunability and fabrication methods of these materials, the current understanding of the operation of state-of-the-art solar cells and we highlight the properties that have delivered light-emitting diodes and lasers. We discuss key thermal and operational stability challenges facing perovskites, and give an outlook of future research avenues that might bring perovskite technology to commercialization.},
  journal = {Nature Nanotechnology},
  number = {5}
}

@article{strehlowCompilationEnergyBand1973,
  title = {Compilation of {{Energy Band Gaps}} in {{Elemental}} and {{Binary Compound Semiconductors}} and {{Insulators}}},
  author = {Strehlow, W. H. and Cook, E. L.},
  year = {1973},
  volume = {2},
  pages = {163},
  issn = {00472689},
  doi = {10.1063/1.3253115},
  file = {/Users/shyue/Zotero/storage/LMYQ7I34/1973 - Strehlow, Cook - Journal of Physical and Chemical Reference Data.pdf},
  journal = {Journal of Physical and Chemical Reference Data},
  number = {1}
}

@misc{StronglyConstrainedAppropriately,
  title = {Strongly {{Constrained}} and {{Appropriately Normed Semilocal Density Functional}}},
  file = {/Users/shyue/Zotero/storage/2RGNZSA9/PhysRevLett.115.html},
  howpublished = {https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402}
}

@article{stuckelbergerChargeCollectionHybrid2017,
  title = {Charge {{Collection}} in {{Hybrid Perovskite Solar Cells}}: {{Relation}} to the {{Nanoscale Elemental Distribution}}},
  author = {Stuckelberger, Michael and Nietzold, Tara and Hall, Genevieve N. and West, Bradley and Werner, Jeremie and Niesen, Bjoern and Ballif, Christophe and Rose, Volker and Fenning, David P. and Bertoni, Mariana I.},
  year = {2017},
  month = mar,
  volume = {7},
  pages = {590--597},
  issn = {2156-3381},
  doi = {10.1109/JPHOTOV.2016.2633801},
  journal = {IEEE Journal of Photovoltaics},
  number = {2}
}

@inproceedings{stuckelbergerElementalDistributionCharge2016,
  title = {Elemental {{Distribution}} and {{Charge Collection}} at the {{Nanoscale}} on {{Perovskite Solar Cells}}},
  booktitle = {{{IEEE Photovoltaic Specialists Conference}}},
  author = {Stuckelberger, Michael and Nietzold, Tara and Hall, Genevieve N and West, Bradley and Werner, J{\'e}r{\'e}mie and Ballif, Christophe and Rose, Volker and Fenning, David P and Bertoni, Mariana I},
  year = {2016}
}

@article{suarezElectrochemicalBehaviorVitreous2002,
  title = {Electrochemical {{Behavior}} of {{Vitreous Glass Carbon}} and {{Platinum Electrodes}} in the {{Ionic Liquid}} 1-n-{{Butyl}}-3-{{Methylimidazolium Trifluoroacetate}}},
  author = {Suarez, PAZ and Consorti, CS and Souza, RF and Dupont, J and Gon{\c c}alves, RS},
  year = {2002},
  volume = {13},
  pages = {106--109},
  file = {/Users/shyue/Zotero/storage/LIHNV52U/2002 - Suarez et al. - Journal of the Brazilian Chemical Society.pdf},
  journal = {Journal of the Brazilian Chemical Society},
  keywords = {imidazolium cation,ionic liquid,platinum electrode,vitreous carbon electrode},
  number = {1}
}

@article{suarezEnlargedElectrochemicalWindow1997,
  title = {Enlarged Electrochemical Window in Dialkyl-Imidazolium Cation Based Room-Temperature Air and Molten Salts},
  author = {Suarez, PAZ and Selbach, VM and Dullius, JEL and Einloft, S and Piatnicki, CMS and Azambuja, DS and {de Souza}, RF and Dupont, J},
  year = {1997},
  volume = {42},
  pages = {2533--2535},
  file = {/Users/shyue/Zotero/storage/JE9LAU9G/1997 - Suarez et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  number = {16}
}

@article{subramanianLithiumIonConductors1986,
  title = {Lithium Ion Conductors in the System {{AB}}({{IV}})2({{PO4}})3 ({{B}} = {{Ti}}, {{Zr}} and {{Hf}})},
  author = {SUBRAMANIAN, M and SUBRAMANIAN, R and CLEARFIELD, A},
  year = {1986},
  month = jan,
  volume = {18-19},
  pages = {562--569},
  issn = {01672738},
  doi = {10.1016/0167-2738(86)90179-7},
  file = {/Users/shyue/Zotero/storage/KZGTV4M3/1986 - SUBRAMANIAN, SUBRAMANIAN, CLEARFIELD - Solid State Ionics.pdf;/Users/shyue/Zotero/storage/LC4PXFSU/1986 - SUBRAMANIAN, SUBRAMANIAN, CLEARFIELD - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{suganthaIonicConductivityLi1997,
  title = {Ionic Conductivity of {{Li}}+ Ion Conductors {{Li2M3}}+{{M4}}+{{P3O12}}},
  author = {Sugantha, M. and Varadaraju, U.V.},
  year = {1997},
  month = mar,
  volume = {95},
  pages = {201--205},
  issn = {01672738},
  doi = {10.1016/S0167-2738(96)00565-6},
  abstract = {Lithium ionconductors based on Li2M3+M4+P3O12 (M3+ = Cr, Fe, In; M4+ = Ti, Zr and Hf) have been synthesized. The Li2InTiP3O12 show larger conductivity ({$\sigma$}573 K is 1.22 \texttimes{} 10-3 S cm-1) in the series of compounds under study and the results are discussed in terms of the polarizability of the network cation and the unit cell volume.},
  file = {/Users/shyue/Zotero/storage/N94JQBSE/1997 - Sugantha, Varadaraju - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {ionic conductivity,lithium,nasicon,phosphates},
  number = {3-4}
}

@inproceedings{sumidaSpectroscopyDiodepumpedLasing1995,
  title = {Spectroscopy and Diode-Pumped Lasing of {{Yb3}}+-Doped {{Lu3Al5O12}} ({{Yb}}: {{LuAG}})},
  booktitle = {Advanced {{Solid State Lasers}}},
  author = {Sumida, D S and Fan, T Y and Hutcheson, R},
  year = {1995},
  pages = {YL5},
  publisher = {{Optical Society of America}}
}

@article{sunAccurateFirstprinciplesStructures2016,
  title = {Accurate First-Principles Structures and Energies of Diversely Bonded Systems from an Efficient Density Functional},
  author = {Sun, Jianwei and Remsing, Richard C. and Zhang, Yubo and Sun, Zhaoru and Ruzsinszky, Adrienn and Peng, Haowei and Yang, Zenghui and Paul, Arpita and Waghmare, Umesh and Wu, Xifan and Klein, Michael L. and Perdew, John P.},
  year = {2016},
  month = sep,
  volume = {8},
  pages = {831--836},
  issn = {1755-4330, 1755-4349},
  doi = {10.1038/nchem.2535},
  file = {/Users/shyue/Zotero/storage/PTB2RG9L/Sun et al. - 2016 - Accurate first-principles structures and energies .pdf},
  journal = {Nature Chemistry},
  language = {en},
  number = {9}
}

@article{sunarsoMixedIonicElectronic2008,
  title = {Mixed Ionic\textendash Electronic Conducting ({{MIEC}}) Ceramic-Based Membranes for Oxygen Separation},
  author = {Sunarso, J. and Baumann, S. and Serra, J.M. and Meulenberg, W.a. and Liu, S. and Lin, Y.S. and {Diniz da Costa}, J.C.},
  year = {2008},
  month = jul,
  volume = {320},
  pages = {13--41},
  issn = {03767388},
  doi = {10.1016/j.memsci.2008.03.074},
  file = {/Users/shyue/Zotero/storage/ZQ9XFUIV/2008 - Sunarso et al. - Journal of Membrane Science.pdf},
  journal = {Journal of Membrane Science},
  keywords = {dense ceramic membrane,electronic conduction,mixed ionic},
  number = {1-2}
}

@article{sunCorrectionSunNucleation2015,
  title = {Correction for {{Sun}} et al., {{Nucleation}} of Metastable Aragonite {{CaCO}} 3 in Seawater},
  author = {Sun, Wenhao and Jayaraman, Saivenkataraman and Sun, Wenhao and Jayaraman, Saivenkataraman and Chen, Wei and Persson, Kristin A and Ceder, Gerbrand},
  year = {2015},
  pages = {201506100},
  issn = {0027-8424},
  doi = {10.1073/pnas.1506100112},
  file = {/Users/shyue/Zotero/storage/I3VIDU53/2015 - Sun et al. - Proceedings of the National Academy of Sciences.pdf},
  journal = {Proceedings of the National Academy of Sciences}
}

@article{sunDirectAtomicscaleConfirmation2013,
  title = {Direct Atomic-Scale Confirmation of Three-Phase Storage Mechanism in {{Li}}{$_{4}$}{{Ti}}{$_{5}$}{{O}}{$_{12}$} Anodes for Room-Temperature Sodium-Ion Batteries.},
  author = {Sun, Yang and Zhao, Liang and Pan, Huilin and Lu, Xia and Gu, Lin and Hu, Yong-Sheng and Li, Hong and Armand, Michel and Ikuhara, Yuichi and Chen, Liquan and Huang, Xuejie},
  year = {2013},
  month = jan,
  volume = {4},
  pages = {1870},
  issn = {2041-1723},
  doi = {10.1038/ncomms2878},
  abstract = {Room-temperature sodium-ion batteries attract increasing attention for large-scale energy storage applications in renewable energy and smart grid. However, the development of suitable anode materials remains a challenging issue. Here we demonstrate that the spinel Li4Ti5O12, well-known as a 'zero-strain' anode for lithium-ion batteries, can also store sodium, displaying an average storage voltage of 0.91 V. With an appropriate binder, the Li4Ti5O12 electrode delivers a reversible capacity of 155 mAh g(-1) and presents the best cyclability among all reported oxide-based anode materials. Density functional theory calculations predict a three-phase separation mechanism, 2Li4Ti5O12+6Na(+)+6e(-){$\leftrightarrow$}Li7Ti5O12+Na6LiTi5O12, which has been confirmed through in situ synchrotron X-ray diffraction and advanced scanning transmission electron microscope imaging techniques. The three-phase separation reaction has never been seen in any insertion electrode materials for lithium- or sodium-ion batteries. Furthermore, interfacial structure is clearly resolved at an atomic scale in electrochemically sodiated Li4Ti5O12 for the first time via the advanced electron microscopy.},
  file = {/Users/shyue/Zotero/storage/P98WZ8MU/2013 - Sun et al. - Nature communications.pdf},
  journal = {Nature communications},
  number = {May},
  pmid = {23695664}
}

@article{sunEfficientCreationConvergence2013,
  title = {Efficient Creation and Convergence of Surface Slabs},
  author = {Sun, Wenhao and Ceder, Gerbrand},
  year = {2013},
  volume = {617},
  pages = {53--59},
  issn = {00396028},
  doi = {10.1016/j.susc.2013.05.016},
  abstract = {The supercell slab is the structural model used in first-principles simulations to determine thermodynamic, kinetic, and electronic properties of surfaces and interfaces. We present a general algorithm to reorient bulk unit cells using basis and covariant transformations - the first step for constructing surface slabs of any Miller index from bulk unit cells of any Bravais lattice. We further review and discuss subtleties of surface slab creation relevant for performing efficient and accurate calculations of surface properties. We also demonstrate that the nonconvergence of surface energy with respect to slab thickness can be mitigated if the bulk reference energy is calculated from a surface-oriented bulk unit cell, which eliminates Brillouin zone integration errors between the slab and the bulk. Using Pt(111) and Si(111) surfaces as examples, this technique converges the surface energy with respect to slab thickness requiring only one bulk and one relatively thin slab calculation, with moderate k-point densities. This process is about an order of magnitude more efficient than popular surface energy convergence techniques involving multiple slab calculations. ?? 2013 Elsevier B.V.},
  file = {/Users/shyue/Zotero/storage/EC2R6DAV/2013 - Sun, Ceder - Surface Science.pdf},
  journal = {Surface Science},
  keywords = {Density functional calculations,Surface energy convergence,Surface slab generation,Surface slabs}
}

@article{sunFirstprinciplesElectronicStructure2011,
  title = {First-Principles Electronic Structure and Relative Stability of Pyrite and Marcasite: {{Implications}} for Photovoltaic Performance},
  author = {Sun, Ruoshi and Chan, M. and Ceder, G.},
  year = {2011},
  month = jun,
  volume = {83},
  pages = {1--12},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.83.235311},
  abstract = {Despite the many advantages (e.g., suitable band gap, exceptional optical absorptivity, earth abundance) of pyrite as a photovoltaic material, its low open-circuit voltage (OCV) has remained the biggest challenge preventing its use in practical devices. Two of the most widely accepted reasons for the cause of the low OCV are (i) Fermi level pinning due to intrinsic surface states that appear as gap states, and (ii) the presence of the metastable polymorph, marcasite. In this paper, we investigate these claims, via density-functional theory, by examining the electronic structure, bulk, surface, and interfacial energies of pyrite and marcasite. Regardless of whether the Hubbard U correction is applied, the intrinsic \{100\} surface states are found to be of dz2 character, as expected from ligand field theory. However, they are not gap states but rather located at the conduction-band edge. Thus, ligand field splitting at the symmetry-broken surface cannot be the sole cause of the low OCV.We also investigate epitaxial growth of marcasite on pyrite. Based on the surface, interfacial, and strain energies of pyrite and marcasite, we find from our model that only one layer of epitaxial growth of marcasite is thermodynamically favorable. Within all methods used (LDA, GGA-PBE, GGA-PBE+U, GGA-AM05, GGAAM05+ U, HSE06, and-sol), the marcasite band gap is not less than the pyrite band gap, and is even larger than the experimental marcasite gap. Moreover, gap states are not observed at the pyrite-marcasite interface. We conclude that intrinsic surface states or the presence of marcasite are unlikely to undermine the photovoltaic performance of pyrite.},
  file = {/Users/shyue/Zotero/storage/5JUAGEUH/2011 - Sun, Chan, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {23}
}

@article{sunIntrinsicStoichiometryOxygeninduced2011,
  title = {Intrinsic Stoichiometry and Oxygen-Induced p-Type Conductivity of Pyrite {{FeS}}\_\{2\}},
  author = {Sun, Ruoshi and Chan, M. K. Y. and Kang, ShinYoung and Ceder, G.},
  year = {2011},
  month = jul,
  volume = {84},
  pages = {1--7},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.035212},
  abstract = {The stoichiometry and ubiquitous observation of p-type conductivity of synthetic pyrite FeS2 thin films are investigated via first-principles computations of native (vacancies, interstitials, antisites) and extrinsic (OS, Oi ) point defects. Native defects have high formation energies and are predicted to occur in low concentrations within the Fe- and S-rich limits, showing that pyrite should be intrinsically stoichiometric. Under sufficiently oxidizing conditions, OS becomes the most dominant defect type and induces p-type conductivity. At the experimental oxygen impurity concentration, the hole concentration is predicted to be O(1019) cm-3, in agreement with Hall measurements reported in the literature. Therefore, we attribute the unintentional p-type conductivity of pyrite to oxygen impurities and propose that improvements in device performance may be achieved under more reducing conditions.},
  file = {/Users/shyue/Zotero/storage/R2TT7S5A/2011 - Sun et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {3}
}

@article{sunKineticallyControlledLithiumStaging2012,
  title = {Kinetically {{Controlled Lithium}}-{{Staging}} in {{Delithiated LiFePO}} 4 {{Driven}} by the {{Fe Center Mediated Interlayer Li}}\textendash{{Li Interactions}}},
  author = {Sun, Yang and Lu, Xia and Xiao, Ruijuan and Li, Hong and Huang, Xuejie},
  year = {2012},
  month = dec,
  volume = {24},
  pages = {4693--4703},
  issn = {0897-4756},
  doi = {10.1021/cm3028324},
  abstract = {Employing density functional theory (DFT) calculations, we demonstrate that the stage-II configuration in delithiated LiFePO4 is a thermodynamically metastable but kinetically controlled state, distinct from the thermodynamically favorable stages in graphite intercalation compounds (GICs). Based on the computational results, we propose a dual-interface model to describe the delithiation mechanism of LiFePO4 upon charging. Accordingly, the experimentally observed LiFePO4/stage-II/FePO4 three-phase coexistence could be successfully reproduced. Formation of lithiumstaging configuration is mainly attributed to the Fe center mediated interlayer Li-Li interactions, which is an essential indirect electrostatic force. The indirect interaction originates from the localized nature of Fe 3d electrons, for which the effective oxidation state of Fe redox is determined by the Li ion arrangement and, in turn, has an impact on the behavior of Li ion diffusion. Besides a better understanding of the microscopic lithium diffusion mechanism in LiFePO4, our results also shed light on the interactions between electron and ion and further emphasize the importance of studying the Li diffusion kinetics at phase boundary in phase separation materials.},
  file = {/Users/shyue/Zotero/storage/FHGC4VUT/2012 - Sun et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {density functional theory calculations,li ion batteries,lithium ion diffusion kinetics,lithium staging,olivine lifepo 4},
  number = {24}
}

@article{sunMapInorganicTernary2019,
  ids = {sunMapInorganicTernary2019a},
  title = {A Map of the Inorganic Ternary Metal Nitrides},
  author = {Sun, Wenhao and Bartel, Christopher J. and Arca, Elisabetta and Bauers, Sage R. and Matthews, Bethany and Orva{\~n}anos, Bernardo and Chen, Bor-Rong and Toney, Michael F. and Schelhas, Laura T. and Tumas, William and Tate, Janet and Zakutayev, Andriy and Lany, Stephan and Holder, Aaron M. and Ceder, Gerbrand},
  year = {2019},
  month = jul,
  volume = {18},
  pages = {732--739},
  issn = {1476-1122, 1476-4660},
  doi = {10.1038/s41563-019-0396-2},
  file = {/Users/shyue/Zotero/storage/38CXLBBD/Sun et al. - 2019 - A map of the inorganic ternary metal nitrides.pdf;/Users/shyue/Zotero/storage/56VH5RVY/Sun et al. - 2019 - A map of the inorganic ternary metal nitrides.pdf},
  journal = {Nature Materials},
  language = {en},
  number = {7}
}

@article{sunMechanismImprovedRate2011,
  title = {A Mechanism for the Improved Rate Capability of Cathodes by Lithium Phosphate Surficial Films},
  author = {Sun, Ke and Dillon, Shen J.},
  year = {2011},
  month = feb,
  volume = {13},
  pages = {200--202},
  issn = {13882481},
  doi = {10.1016/j.elecom.2010.12.013},
  file = {/Users/shyue/Zotero/storage/3QBGRXCG/2011 - Sun, Dillon - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {Electrolyte polarization,High power,Li3PO4,LiCoO2,Surficial film},
  number = {2}
}

@article{sunPrecipitationStrengtheningAluminum2019,
  title = {Precipitation Strengthening of Aluminum Alloys by Room-Temperature Cyclic Plasticity},
  author = {Sun, Wenwen and Zhu, Yuman and Marceau, Ross and Wang, Lingyu and Zhang, Qi and Gao, Xiang and Hutchinson, Christopher},
  year = {2019},
  month = mar,
  volume = {363},
  pages = {972--975},
  issn = {0036-8075, 1095-9203},
  doi = {10.1126/science.aav7086},
  file = {/Users/shyue/Zotero/storage/5MZDFMNL/Sun et al. - 2019 - Precipitation strengthening of aluminum alloys by .pdf},
  journal = {Science},
  language = {en},
  number = {6430}
}

@article{sunQuantitative3DEvolution2017,
  title = {Quantitative {{3D}} Evolution of Colloidal Nanoparticle Oxidation in Solution},
  author = {Sun, Yugang and Zuo, Xiaobing and Sankaranarayanan, Subramanian K R S and Peng, Sheng and Narayanan, Badri and Kamath, Ganesh},
  year = {2017},
  month = apr,
  volume = {356},
  pages = {303--307},
  issn = {0036-8075},
  doi = {10.1126/science.aaf6792},
  file = {/Users/shyue/Zotero/storage/MS5PMVQT/2017 - Sun et al. - Science.pdf},
  journal = {Science},
  number = {6335}
}

@article{sunRoomTemperatureMoltenSalts1998,
  title = {Room-{{Temperature Molten Salts Based}} on the {{Quaternary Ammonium Ion}}},
  author = {Sun, J and Forsyth, M and Macfarlane, DR},
  year = {1998},
  volume = {102},
  pages = {8858--8864},
  doi = {10.1021/jp981159p},
  file = {/Users/shyue/Zotero/storage/F6Z7XR9S/1998 - Sun, Forsyth, Macfarlane - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {44}
}

@article{sunSCANEfficientDensity2015,
  title = {{{SCAN}}: {{An Efficient Density Functional Yielding Accurate Structures}} and {{Energies}} of {{Diversely}}-{{Bonded Materials}}},
  author = {Sun, Jianwei and Remsing, Richard C and Zhang, Yubo and Sun, Zhaoru and Ruzsinszky, Adrienn and Peng, Haowei and Yang, Zenghui and Paul, Arpita and Waghmare, Umesh and Wu, Xifan and Klein, Michael L. and Perdew, John P.},
  year = {2015},
  pages = {1--19},
  abstract = {Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional materials. DFT's accuracy and computational efficiency are limited by the approximation to its exchange-correlation energy. Currently, the local density approximation (LDA) and generalized gradient approximations (GGAs) dominate materials computation mainly due to their efficiency. We show here that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-GGA improves significantly over LDA and the standard Perdew-Burke-Ernzerhof GGA for geometries and energies of diversely-bonded materials (including covalent, metallic, ionic, hydrogen, and van der Waals bonds) at comparable efficiency. Thus SCAN may be useful even for soft matter. Often SCAN matches or improves upon the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on materials science.},
  file = {/Users/shyue/Zotero/storage/EL77R7N4/2015 - Sun et al. - Unknown.pdf}
}

@article{sunStronglyConstrainedAppropriately2015,
  title = {Strongly {{Constrained}} and {{Appropriately Normed Semilocal Density Functional}}},
  author = {Sun, Jianwei and Ruzsinszky, Adrienn and Perdew, John P.},
  year = {2015},
  month = jul,
  volume = {115},
  pages = {036402},
  doi = {10.1103/PhysRevLett.115.036402},
  abstract = {The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of ``appropriate norms,'' including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.},
  file = {/Users/shyue/Zotero/storage/LRN4PLZB/Sun et al. - 2015 - Strongly Constrained and Appropriately Normed Semi.pdf;/Users/shyue/Zotero/storage/VRQBG383/PhysRevLett.115.html},
  journal = {Physical Review Letters},
  number = {3}
}

@article{sunSynthesisElectrochemicalPerformances2016,
  title = {Synthesis and {{Electrochemical Performances}} of {{Y}}-{{Doped Lithium}}-{{Rich Layered Li}}[{{Li}} \textbackslash textlesssub\textbackslash textgreater0.2\textbackslash textless/Sub\textbackslash textgreater {{Ni}} \textbackslash textlesssub\textbackslash textgreater0.2\textbackslash textless/Sub\textbackslash textgreater {{Mn}} \textbackslash textlesssub\textbackslash textgreater0.6\textbackslash textless/Sub\textbackslash textgreater ]{{O}} \textbackslash textlesssub\textbackslash textgreater2\textbackslash textless/Sub\textbackslash textgreater {{Cathode Material}}},
  author = {Sun, Lingna and Yi, Xianwen and Ren, Xiangzhong and Zhang, Peixin and Liu, Jianhong},
  year = {2016},
  volume = {163},
  pages = {A766--A772},
  issn = {0013-4651},
  doi = {10.1149/2.1071605jes},
  file = {/Users/shyue/Zotero/storage/RIZHZEVP/2016 - Sun et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@article{sunThermodynamicRoutesNovel2017,
  title = {Thermodynamic {{Routes}} to {{Novel Metastable Nitrogen}}-{{Rich Nitrides}}},
  author = {Sun, Wenhao and Holder, Aaron and Orvananos, Bernardo and Arca, Elisabetta and Zakutayev, Andriy and Lany, Stephan and Ceder, Gerbrand},
  year = {2017},
  pages = {acs.chemmater.7b02399},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b02399},
  file = {/Users/shyue/Zotero/storage/99FLMZZY/2017 - Sun et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{sunThermodynamicScaleInorganic2016,
  title = {The Thermodynamic Scale of Inorganic Crystalline Metastability},
  author = {Sun, Wenhao and Dacek, Stephen T and Ong, Shyue Ping and Hautier, Geoffroy and Jain, Anubhav and Richards, William D and Gamst, Anthony C and Persson, Kristin A and Ceder, Gerbrand},
  year = {2016},
  month = nov,
  volume = {2},
  pages = {e1600225--e1600225},
  issn = {2375-2548},
  doi = {10.1126/sciadv.1600225},
  abstract = {The space of metastable materials offers promising new design opportunities for next-generation technological materials such as complex oxides, semiconductors, pharmaceuticals, steels, and beyond. Although metastable phases are ubiquitous in both nature and technology, only a heuristic understanding of their underlying ther- modynamics exists. We report a large-scale data-mining study of the Materials Project, a high-throughput database of density functional theory\textendash calculated energetics of Inorganic Crystal Structure Database structures, to explicitly quantify the thermodynamic scale of metastability for 29,902 observed inorganic crystalline phases. We reveal the influence of chemistry and composition on the accessible thermodynamic range of crystalline meta- stability for polymorphic and phase-separating compounds, yielding new physical insights that can guide the design of novel metastable materials. We further assert that not all low-energy metastable compounds can necessarily be synthesized, and propose a principle of `remnant metastability'\textemdash that observable metastable crystalline phases are generally remnants of thermodynamic conditions where they were once the lowest free-energy phase.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/Q2J86TCS/2016 - Sun et al. - Science Advances.pdf},
  journal = {Science Advances},
  number = {11}
}

@article{suntivichDesignPrinciplesOxygenreduction2011,
  title = {Design Principles for Oxygen-Reduction Activity on Perovskite Oxide Catalysts for Fuel Cells and Metal\textendash Air Batteries},
  author = {Suntivich, Jin and a. Gasteiger, Hubert and Yabuuchi, Naoaki and Nakanishi, Haruyuki and Goodenough, John B. and {Shao-Horn}, Yang},
  year = {2011},
  month = jun,
  pages = {1--5},
  issn = {1755-4330},
  doi = {10.1038/nchem.1069},
  abstract = {The prohibitive cost and scarcity of the noble-metal catalysts needed for catalysing the oxygen reduction reaction (ORR) in fuel cells and metal\textendash air batteries limit the commercialization of these clean-energy technologies. Identifying a catalyst design principle that links material properties to the catalytic activity can accelerate the search for highly active and abundant transition-metal-oxide catalysts to replace platinum. Here, we demonstrate that the ORR activity for oxide catalysts primarily correlates to s*-orbital (eg) occupation and the extent of B-site transition-metal\textendash oxygen covalency, which serves as a secondary activity descriptor. Our findings reflect the critical influences of the s* orbital and metal\textendash{} oxygen covalency on the competition between O2 2\textendash/OH\textendash{} displacement and OH\textendash{} regeneration on surface transition-metal ions as the rate-limiting steps of the ORR, and thus highlight the importance of electronic structure in controlling oxide catalytic activity.},
  file = {/Users/shyue/Zotero/storage/C6DDE6IR/2011 - Suntivich et al. - Nature Chemistry.pdf},
  journal = {Nature Chemistry},
  number = {June}
}

@article{suntivichPerovskiteOxideOptimized2011,
  title = {A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles.},
  author = {Suntivich, Jin and May, Kevin J and a Gasteiger, Hubert and Goodenough, John B and {Shao-Horn}, Yang},
  year = {2011},
  month = dec,
  volume = {334},
  pages = {1383--5},
  issn = {1095-9203},
  doi = {10.1126/science.1212858},
  abstract = {The efficiency of many energy storage technologies, such as rechargeable metal-air batteries and hydrogen production from water splitting, is limited by the slow kinetics of the oxygen evolution reaction (OER). We found that Ba(0.5)Sr(0.5)Co(0.8)Fe(0.2)O(3-{$\delta$}) (BSCF) catalyzes the OER with intrinsic activity that is at least an order of magnitude higher than that of the state-of-the-art iridium oxide catalyst in alkaline media. The high activity of BSCF was predicted from a design principle established by systematic examination of more than 10 transition metal oxides, which showed that the intrinsic OER activity exhibits a volcano-shaped dependence on the occupancy of the 3d electron with an e(g) symmetry of surface transition metal cations in an oxide. The peak OER activity was predicted to be at an e(g) occupancy close to unity, with high covalency of transition metal-oxygen bonds.},
  file = {/Users/shyue/Zotero/storage/CHL249KD/2011 - Suntivich et al. - Science (New York, N.Y.).pdf},
  journal = {Science (New York, N.Y.)},
  number = {6061},
  pmid = {22033519}
}

@article{suoWaterinsaltElectrolyteEnables2015,
  title = {"{{Water}}-in-Salt" Electrolyte Enables High-Voltage Aqueous Lithium-Ion Chemistries},
  author = {Suo, Liumin and Borodin, Oleg and Gao, Tao and Olguin, Marco and Ho, Janet and Fan, Xiulin and Luo, Chao and Wang, Chunsheng and Xu, Kang},
  year = {2015},
  month = nov,
  volume = {350},
  pages = {938--943},
  issn = {0036-8075},
  doi = {10.1126/science.aab1595},
  abstract = {Lithium-ion batteries raise safety, environmental, and cost concerns, which mostly arise from their nonaqueous electrolytes. The use of aqueous alternatives is limited by their narrow electrochemical stability window (1.23 volts), which sets an intrinsic limit on the practical voltage and energy output. We report a highly concentrated aqueous electrolyte whose window was expanded to {$\sim$}3.0 volts with the formation of an electrode-electrolyte interphase. A full lithium-ion battery of 2.3 volts using such an aqueous electrolyte was demonstrated to cycle up to 1000 times, with nearly 100\% coulombic efficiency at both low (0.15 coulomb) and high (4.5 coulombs) discharge and charge rates.},
  file = {/Users/shyue/Zotero/storage/48GAC7Q3/2015 - Suo et al. - Science.pdf},
  journal = {Science},
  number = {6263},
  pmid = {26586759}
}

@article{suoWaterinSaltElectrolyteMakes2017,
  title = {"{{Water}}-in-{{Salt}}" {{Electrolyte Makes Aqueous Sodium}}-{{Ion Battery Safe}}, {{Green}}, and {{Long}}-{{Lasting}}},
  author = {Suo, Liumin and Borodin, Oleg and Wang, Yuesheng and Rong, Xiaohui and Sun, Wei and Fan, Xiiulin and Xu, Shuyin and Schroeder, Marshall A. and Cresce, Arthur V. and Wang, Fei and Yang, Chongyin and Hu, Yong Sheng and Xu, Kang and Wang, Chunsheng},
  year = {2017},
  volume = {1701189},
  pages = {1--10},
  issn = {16146840},
  doi = {10.1002/aenm.201701189},
  file = {/Users/shyue/Zotero/storage/LGWVUMNX/2017 - Suo et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {Aqueous sodium-ion batteries,Aqueous sodium-ion electrolyte,High concentrated electrolyte,Sodium-ion batteries,Water-in-salt}
}

@phdthesis{supansomboonPropertiesApplicationsMetastable,
  title = {Properties and Applications of Metastable Precious Metal Intermetallic Compounds},
  author = {Supansomboon, Supitcha},
  file = {/Users/shyue/Zotero/storage/7SZULJDZ/Supansomboon - Properties and applications of metastable precious.pdf},
  language = {en}
}

@article{surnevGrowthStructureUltrathin2000,
  title = {Growth and Structure of Ultrathin Vanadium Oxide Layers on {{Pd}}(111)},
  author = {Surnev, S. and Vitali, L. and Ramsey, M. and Netzer, F. and Kresse, G. and Hafner, J.},
  year = {2000},
  month = may,
  volume = {61},
  pages = {13945--13954},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.61.13945},
  file = {/Users/shyue/Zotero/storage/BYY76DSX/2000 - Surnev et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {20}
}

@article{sushkoMultiscaleSimulationsLi2011,
  title = {Multiscale {{Simulations}} of {{Li Ion Conductivity}} in {{Solid Electrolyte}}},
  author = {Sushko, Maria L. and Rosso, Kevin M. and Zhang, Ji-Guang (Jason) and Liu, Jun},
  year = {2011},
  month = sep,
  volume = {2},
  pages = {2352--2356},
  issn = {1948-7185},
  doi = {10.1021/jz201032w},
  abstract = {Optimizing solid electrolyte design for its application in Li ion and Li metal batteries requires a fundamental understanding of the mechanism of ion and electron transport in the material at the nano- to micrometer scales. We have performed simulations of Li+ and electron conductivity in lithium phosphorus oxynitride, one of the most widely used solid electrolytes, using novel hierarchical multiscale models. By comparing the results of one- and three-dimensional models, we show that for this material with complex nonlinear Li+ diffusion pathways, three-dimensional description is essential for reproducing experimentally measured conductivity. We also suggest some basic principles to design optimum electrolyte tailored for low- and high-temperature regimes.},
  file = {/Users/shyue/Zotero/storage/FI2NSET2/2011 - Sushko et al. - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  number = {18}
}

@article{sutherlandSensitiveFastStable2015,
  title = {Sensitive, {{Fast}}, and {{Stable Perovskite Photodetectors Exploiting Interface Engineering}}},
  author = {Sutherland, Brandon R. and Johnston, Andrew K. and Ip, Alexander H. and Xu, Jixian and Adinolfi, Valerio and Kanjanaboos, Pongsakorn and Sargent, Edward H.},
  year = {2015},
  month = aug,
  volume = {2},
  pages = {1117--1123},
  issn = {2330-4022},
  doi = {10.1021/acsphotonics.5b00164},
  file = {/Users/shyue/Zotero/storage/IUJQJBMM/2015 - Sutherland et al. - ACS Photonics.pdf},
  journal = {ACS Photonics},
  keywords = {1 possess a,390,790 nm,and cl,are spectrally tunable from,br,ch 3 nh 3,dark current,erovskites of the form,for short,include halides from the,list i,mapbx 3,pbx 3,perovskites,photodetectors,photodiodes,speci fi c detectivity,where x and y,x y x},
  number = {8}
}

@article{suttonReviewXrayIntensity2008,
  title = {A Review of {{X}}-Ray Intensity Fluctuation Spectroscopy},
  author = {Sutton, Mark},
  year = {2008},
  month = jun,
  volume = {9},
  pages = {657--667},
  issn = {16310705},
  doi = {10.1016/j.crhy.2007.04.008},
  abstract = {This article reviews the literature on X-ray fluctuation intensity spectroscopy or, as it is often called, X-ray photon correlation spectroscopy. It highlights measurements using different types of diffuse scattering. To cite this article: M. Sutton, C. R. Physique 9 (2008). Cet article passe en revue la litt\'erature sur la spectroscopie de fluctuation d'intensit\'e en rayons X, souvent appel\'ee aussi spectroscopie de corr\'elation de photons X. Il met l'accent sur les divers types de mesures de diffraction diffuse. Pour citer cet article : M. Sutton, C. R. Physique 9 (2008).},
  journal = {Comptes Rendus Physique},
  number = {5-6}
}

@article{suzukiStructureRefinementLithium1998,
  title = {Structure Refinement of Lithium Ion Conductors {{Li}} 3 {{Sc}} 2 ( {{PO}} 4 ) 3 and Diffraction},
  author = {Suzuki, Takahito and Yoshida, Kenji and Uematsu, Kazuyoshi and Kodama, Tatsuya and Toda, Kenji},
  year = {1998},
  volume = {113-115},
  pages = {89--96},
  abstract = {The crystal structure of lithium ion conductors, Li Sc (PO ) and Li (Sc M ) (PO ) (M5Ti, Zr) with x50.10, 3 2 4 3 322x 12x x2 43 were refined by Rietveld analysis for neutron diffraction patterns in order to confirm the site location and site occupancy for Li ions. The Rietveld refinement confirmed that a high disorder was introduced to three kinds of Li sites in the high temperature superionic conduction phase of Li Sc (PO ) . The high temperature phase was stabilized at room temperature 3 2 4 3 41 41 31 by substituting Ti or Zr for Sc sites. The stabilized materials were also found to have similar high disorder over the Li sites.},
  file = {/Users/shyue/Zotero/storage/AFPIPHST/1998 - Suzuki et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {lithium ion conductors,neutron diffraction,phase transition,rietveld analysis,solid electrolyte}
}

@article{svenssonONIOMMultilayeredIntegrated1996,
  title = {{{ONIOM}}: {{A Multilayered Integrated MO}} + {{MM Method}} for {{Geometry Optimizations}} and {{Single Point Energy Predictions}}. {{A Test}} for {{Diels}}-{{Alder Reactions}} and {{Pt}}({{P}}(t-{{Bu}})3)2 + {{H2 Oxidative Addition}}},
  author = {Svensson, Mats and Humbel, St{\'e}phane and Froese, Robert D. J. and Matsubara, Toshiaki and Sieber, Stefan and Morokuma, Keiji},
  year = {1996},
  month = jan,
  volume = {100},
  pages = {19357--19363},
  issn = {0022-3654},
  doi = {10.1021/jp962071j},
  file = {/Users/shyue/Zotero/storage/U2JIH5MW/1996 - Svensson et al. - Journal of Physical Chemistry.pdf},
  journal = {Journal of Physical Chemistry},
  number = {50}
}

@article{swiftFirstPrinciplesPredictionPotentials2019,
  title = {First-{{Principles Prediction}} of {{Potentials}} and {{Space}}-{{Charge Layers}} in {{All}}-{{Solid}}-{{State Batteries}}},
  author = {Swift, Michael W. and Qi, Yue},
  year = {2019},
  month = apr,
  volume = {122},
  pages = {167701},
  doi = {10.1103/PhysRevLett.122.167701},
  abstract = {As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential profiles in SSBs and apply the model to the Li/LiPON/LixCoO2 system. The model predicts interfacial potential drops driven by both electron transfer and Li+ space-charge layers that vary with the SSB's state of charge. The results suggest a lower electronic ionization potential in the solid electrolyte favors Li+ transport, leading to higher discharge power.},
  file = {/Users/shyue/Zotero/storage/JWD6LT32/Swift and Qi - 2019 - First-Principles Prediction of Potentials and Spac.pdf;/Users/shyue/Zotero/storage/NS6A73KV/PhysRevLett.122.html},
  journal = {Physical Review Letters},
  number = {16}
}

@article{syrigosSemiconductingPropertiesPhaseMatching2015,
  title = {Semiconducting {{Properties}} and {{Phase}}-{{Matching Nonlinear Optical Response}} of the {{One}}-{{Dimensional Selenophosphates ANb}} 2 {{PSe}} 10 ({{A}} = {{K}}, {{Rb}}, and {{Cs}})},
  author = {Syrigos, Jonathan C. and Clark, Daniel J. and Saouma, Felix O. and Clarke, Samantha M. and Fang, Lei and Jang, Joon I. and Kanatzidis, Mercouri G.},
  year = {2015},
  month = jan,
  volume = {27},
  pages = {255--265},
  issn = {0897-4756},
  doi = {10.1021/cm5038217},
  abstract = {The new compounds ANb2PSe10, where A = K, Rb and Cs, form from polyselenophosphate flux reactions and crystallize in the noncentrosymmetric space group Pc. They feature infinite one-dimensional 1/-[Nb2PSe10-] chains separated by alkali cations. The chains consist of [Nb2(Se2)2]4+ clusters bridged by a diselenide and a [PSe4]3- group. The chains pack differently depending on which alkali cation is present in the lattice. As a result, the analogs are not isostructural with respect to each other, and each has a different unit cell. The reaction chemistry involving a multitude of reaction conditions and their respective products is discussed. Other products from these reactions include NbSe3 and Nb2Se9 in both crystalline and microfibrous morphologies. The ANb2PSe10 compounds are stable to oxidation in ambient air but decompose when heated above 350 ?C. Their band gaps were measured to be 1.1-1.2 eV and the resistivity of the K analog at room temperature was measured at 4.5 omega?cm. Nonlinear optical second harmonic generation measurements were done on the Rb analog yielding a chi2 of ?7 pm/V and showing phase matching behavior.},
  file = {/Users/shyue/Zotero/storage/LS2EP83H/2015 - Syrigos et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {1}
}

@article{tabacchiClassicalPolarizableForce2002,
  title = {Classical Polarizable Force Fields Parametrized from Ab Initio Calculations},
  author = {Tabacchi, Gloria and Mundy, Christopher J. and Hutter, J{\"u}rg J{\"u}rg and Parrinello, Michele},
  year = {2002},
  volume = {117},
  pages = {1416--1433},
  issn = {00219606},
  doi = {doi: 10.1063/1.1487822},
  abstract = {A computationally efficient molecular dynamics implementation of a polarizable force field parametrized from ab initio data is presented. Our formulation, based on a second-order expansion of the energy density, models the density response using Gaussian basis functions derived from density functional linear response theory. Polarization effects are described by the time evolution of the basis function coefficients propagated via an extended Lagrangian formalism. We have devised a general protocol for the parametrization of the force field. We will show that a single parametrization of the model can describe the polarization effects of LiI in the condensed phase. \textcopyright{} 2002 American Institute of Physics.},
  file = {/Users/shyue/Zotero/storage/GBWCNF9L/2002 - Tabacchi et al. - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  keywords = {eem,moleculardynamics,polarizable},
  number = {4}
}

@article{tachezIonicConductivityPhase1984,
  title = {Ionic Conductivity of and Phase Transition in Lithium Thiophosphate {{Li3PS4}}},
  author = {Tachez, Michel and Malugani, Jean-pierre and Mercier, Ren and Robert, Guy},
  year = {1984},
  volume = {14},
  pages = {181--185},
  doi = {dx.doi.org/10.1016/0167-2738(84)90097-3},
  abstract = {A phase transition of Li3PS 4 has been revealed at 190\textdegree C both by DTA and by a discontinuity in the Arrhenius plots of conductivity. The conductivity is increased by a step of 0.5 (log a), and the low and high temperature ranges are characterized by activation energies of respectively 0.49 ({$\pm$}0.01) eV and 0.46 (20.01) eV. A small order-disorder of the Li + ion distribution might be the source of this phenomenon; Li3PS4 may be considered as a good lithium crystalline electrolyte (a25o C = 3 X 10 -7 S cm-l).},
  file = {/Users/shyue/Zotero/storage/HIIL7ALK/1984 - Tachez et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {3}
}

@article{taggouguiaSolventsSaltElectrolyte2008,
  title = {Solvents in Salt Electrolyte: {{Benefits}} and Possible Use as Electrolyte for Lithium-Ion Battery},
  author = {Taggouguia, M. and Diawb, M. and Carre, B. and Willmann, P. and Lemordant, D.},
  year = {2008},
  volume = {53},
  pages = {5496--5502},
  doi = {10.1016/j.electacta.2008.03.012},
  file = {/Users/shyue/Zotero/storage/9ABTZTAF/2008 - Taggouguia et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta}
}

@article{takachiCobaltHexacyanoferrateCathode2013,
  title = {Cobalt {{Hexacyanoferrate}} as {{Cathode Material}} for {{Na}}\$\^\{+\}\$ {{Secondary Battery}}},
  author = {Takachi, Masamitsu and Matsuda, Tomoyuki and Moritomo, Yutaka},
  year = {2013},
  month = jan,
  volume = {6},
  pages = {025802},
  issn = {1882-0778},
  doi = {10.7567/APEX.6.025802},
  abstract = {We investigated structural and electrochemical properties of thin film electrodes of cobalt hexacyanoferrate, NaxCo[Fe(CN)6]0:902.9H2O, against x. The compound exhibits a high capacity of 135 mAh/g and an average operating voltage of 3.6V against Na, with a good cyclability. The discharge curve exhibits two plateaus at 3:8 and 3:4 V, which are ascribed to the reduction processes of Fe3\th{} and Co3\th, respectively. The ex situ X-ray diffraction (XRD) profiles reveal the robust nature of the host framework against Na\th{} intercalation/deintercalation. Thus, cobalt hexacyanoferrate is a promising candidate for the cathode material of sodium-ion secondary battery (SIB).},
  file = {/Users/shyue/Zotero/storage/C4LDZ7SZ/2013 - Takachi, Matsuda, Moritomo - Applied Physics Express.pdf},
  journal = {Applied Physics Express},
  number = {2}
}

@article{takadaInterfacialModificationHighpower2008,
  title = {Interfacial Modification for High-Power Solid-State Lithium Batteries},
  author = {Takada, Kazunori and Ohta, Narumi and Zhang, Lianqi and Fukuda, Katsutoshi and Sakaguchi, Isao and Ma, Renzhi and Osada, Minoru and Sasaki, Takayoshi},
  year = {2008},
  month = sep,
  volume = {179},
  pages = {1333--1337},
  issn = {01672738},
  doi = {10.1016/j.ssi.2008.02.017},
  file = {/Users/shyue/Zotero/storage/6GX5YS5M/2008 - Takada et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {litao 3,lithium battery,nanoionics,solid electrolyte,space-charge layer},
  number = {27-32}
}

@article{takadaInterfacialPhenomenaSolidstate2012,
  title = {Interfacial Phenomena in Solid-State Lithium Battery with Sulfide Solid Electrolyte},
  author = {Takada, Kazunori and Ohta, Narumi and Zhang, Lianqi and Xu, Xiaoxiong and Hang, Bui Thi and Ohnishi, Tsuyoshi and Osada, Minoru and Sasaki, Takayoshi},
  year = {2012},
  month = oct,
  volume = {225},
  pages = {594--597},
  issn = {01672738},
  doi = {10.1016/j.ssi.2012.01.009},
  file = {/Users/shyue/Zotero/storage/NECPSITE/2012 - Takada et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Interface,Lithium battery,Nanoionics,Solid electrolyte,Space-charge layer}
}

@article{takadaProgressProspectiveSolidstate2013,
  title = {Progress and Prospective of Solid-State Lithium Batteries},
  author = {Takada, Kazunori},
  year = {2013},
  volume = {61},
  pages = {759--770},
  issn = {13596454},
  doi = {10.1016/j.actamat.2012.10.034},
  abstract = {The development of lithium-ion batteries has energized studies of solid-state batteries, because the non-flammability of their solid electrolytes offers a fundamental solution to safety concerns. Since poor ionic conduction in solid electrolytes is a major drawback in solid-state batteries, such studies have been focused on the enhancement of ionic conductivity. The studies have identified some high performance solid electrolytes; however, some disadvantages have remained hidden until their use in batteries. This paper reviews the development of solid electrolytes and their application to solid-state lithium batteries. ?? 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/QAFJI9IR/2013 - Takada - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {Ionic conduction,Lithium batteries,Solid electrolytes},
  number = {3},
  pmid = {23379681}
}

@article{takadaSuperconductivityTwodimensionalCoO22003,
  title = {Superconductivity in Two-Dimensional {{CoO2}} Layers},
  author = {Takada, Kazunori and Sakurai, Hiroya and {Takayama-Muromachi}, Eiji and Izumi, Fujio and Dilanian, Ruben and Sasaki, Takayoshi},
  year = {2003},
  volume = {422},
  pages = {53--55},
  doi = {10.1038/nature01442.1.},
  file = {/Users/shyue/Zotero/storage/UK4VXP9N/2003 - Takada et al. - Nature.pdf},
  journal = {Nature}
}

@article{takahashiCharacterizationLiFePO4Cathode2001,
  title = {Characterization of {{LiFePO4}} as the Cathode Material for Rechargeable Lithium Batteries},
  author = {Takahashi, M},
  year = {2001},
  volume = {97-98},
  pages = {508--511},
  issn = {03787753},
  doi = {10.1016/S0378-7753(01)00728-5},
  file = {/Users/shyue/Zotero/storage/T5C7U4SY/2001 - Takahashi - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {cathode material,crystal structure,lithium ion batteries,lithium iron phosphate,preparation temperature},
  number = {1-2}
}

@article{takahashiConfirmationLongTermCyclability2005,
  title = {Confirmation of {{Long}}-{{Term Cyclability}} and {{High Thermal Stability}} of {{LiFePO}}[Sub 4] in {{Prismatic Lithium}}-{{Ion Cells}}},
  author = {Takahashi, M. and Ohtsuka, H. and Akuto, K. and Sakurai, Y.},
  year = {2005},
  volume = {152},
  pages = {A899},
  issn = {00134651},
  doi = {10.1149/1.1874693},
  file = {/Users/shyue/Zotero/storage/F4ETSG6Z/2005 - Takahashi et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {5}
}

@article{takahashiReactionBehaviorLiFePO42002,
  title = {Reaction Behavior of {{LiFePO4}} as a Cathode Material for Rechargeable Lithium Batteries},
  author = {Takahashi, M and Tobishima, S and Takei, K and Sakurai, Y},
  year = {2002},
  volume = {148},
  pages = {283--289},
  issn = {01672738},
  doi = {10.1016/S0167-2738(02)00064-4},
  file = {/Users/shyue/Zotero/storage/284NBUP5/2002 - Takahashi et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {cyclic voltammetry,electrochemical impedance spectroscopy,lifepo 4,lithium ion battery,thermal stability},
  number = {3-4}
}

@article{takahashiSinglecrystalGrowthCrystal2003,
  title = {Single-Crystal Growth, Crystal and Electronic Structure of {{NaCoO2}}},
  author = {Takahashi, Yasuhiko and Gotoh, Yoshito and Akimoto, Junji},
  year = {2003},
  month = apr,
  volume = {172},
  pages = {22--26},
  issn = {00224596},
  doi = {10.1016/S0022-4596(02)00042-7},
  file = {/Users/shyue/Zotero/storage/QPAZZD42/2003 - Takahashi, Gotoh, Akimoto - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {crystal structure,electronic structure,single-crystal growth,thermo electric oxide,x-ray diffraction},
  number = {1}
}

@article{takahashiSuperHighLithium2012,
  title = {A {{Super High Lithium Ion Conducting Solid Electrolyte}} of {{Grain Boundary Modified Li1}}.{{4Ti1}}.6 {{Al0}}.4({{PO4}})3},
  author = {Takahashi, K. and Ohmura, J. and Im, D. and Lee, D. J. and Zhang, T. and Imanishi, N. and Hirano, a. and Phillipps, M. B. and Takeda, Y. and Yamamoto, O.},
  year = {2012},
  volume = {159},
  pages = {A342},
  issn = {00134651},
  doi = {10.1149/2.018204jes},
  file = {/Users/shyue/Zotero/storage/GXVZH233/2012 - Takahashi et al. - Journal of The Electrochemical Society(2).pdf;/Users/shyue/Zotero/storage/XEHGUSUE/2012 - Takahashi et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{takanoEntropyChangeLithium2002,
  title = {Entropy Change in Lithium Ion Cells on Charge and Discharge},
  author = {Takano, K and Saito, Y and Kanari, K and Nozaki, K and Kato, K and Negishi, A and Kato, T},
  year = {2002},
  volume = {32},
  pages = {251--258},
  file = {/Users/shyue/Zotero/storage/6G5GAI2Y/2002 - Takano et al. - Journal of Applied Electrochemistry.pdf},
  journal = {Journal of Applied Electrochemistry},
  keywords = {2,conversion efficiency,entropy change,lithium-ion cell,phase change of licoo}
}

@article{takayanagiStructureAnalysisSi1985,
  title = {Structure Analysis of {{Si}}(111)-7 \texttimes{} 7 Reconstructed Surface by Transmission Electron Diffraction},
  author = {Takayanagi, Kunio and Tanishiro, Yasumasa and Takahashi, Shigeki and Takahashi, Masaetsu},
  year = {1985},
  month = dec,
  volume = {164},
  pages = {367--392},
  issn = {00396028},
  doi = {10.1016/0039-6028(85)90753-8},
  abstract = {The atomic structure of the 7 \texttimes{} 7 reconstructed Si(111) surface has been analysed by ultra-high vacuum (UHV) transmission electron diffraction (TED). A possible projected structure of the surface is deduced from the intensity distribution in TED patterns of normal electron incidence and from Patterson and Fourier syntheses of the intensities. A new three-dimensional structure model, the DAS model, is proposed: The model consists of 12 adatoms arranged locally in the 2 \texttimes{} 2 structure, a stacking fault layer and a layer with a vacancy at the corner and 9 dimers on the sides of each of the two triangular subcells of the 7 \texttimes{} 7 unit cell. The silicon layers in one subcell are stacked with the normal sequence, CcAaB + adatoms, while those in the other subcell are stacked with a faulted sequence, CcAa/C + adatoms. The model has only 19 dangling bonds, the smallest number among models so far proposed. Previously proposed models are tested quantitatively by the TED intensity. Advantages and limits of the TED analysis are discussed.},
  file = {/Users/shyue/Zotero/storage/RLT7V472/1985 - Takayanagi et al. - Surface Science.pdf},
  journal = {Surface Science},
  number = {2-3}
}

@article{takechiLiOCOBattery2011,
  title = {A {{Li}}-{{O}}(2)/{{CO}}(2) Battery.},
  author = {Takechi, Kensuke and Shiga, Tohru and Asaoka, Takahiko},
  year = {2011},
  month = feb,
  pages = {3463--3465},
  issn = {1364-548X},
  doi = {10.1039/c0cc05176d},
  abstract = {A new gas-utilizing battery using mixed gas of O(2) and CO(2) was developed and proved its very high discharge capacity. The capacity reached three times as much as that of a non-aqueous Li-air (O(2)) battery. The unique point of the battery is expected to be the rapid consumption of superoxide anion radical by CO(2) as well as the slow filling property of the Li(2)CO(3) in the cathode.},
  file = {/Users/shyue/Zotero/storage/QPREMFQS/2011 - Takechi, Shiga, Asaoka - Chemical communications (Cambridge, England).pdf},
  journal = {Chemical communications (Cambridge, England)},
  pmid = {21305097}
}

@article{takedaSodiumDeintercalationSodium1994,
  title = {Sodium {{Deintercalation}} from {{Sodium Iron Oxide}}},
  author = {Takeda, Yasuo and Nakahara, Kazuaki and Nishijima, Motoaki and Imanishi, Nobuyuki and Yamamoto, Osamu and Takano, Mikio and Kanno, Ryoji},
  year = {1994},
  volume = {29},
  pages = {659--666},
  abstract = {Na ion deintercalation from a-NaFeO 2 by charging a Li/a-NaFeO 2 cell gives a new monoclinic phase, Na0.sFeO2. The room-temperature M6ssbauer spectrum shows two kinds of doublet lines with almost same intensity. The isomer shifts are 0.33 and -0.07mm/s (relative to Fe metal), respectively, the former comes from Fe 3+ state and the latter clearly originates in Fe 4+ state. The trial of further deintercalation of Na ion brings the decomposition of the electrolyte and electrode. Discharge in Li/Na0.sFeO 2 cell is possible, but the Na ions remained hinders smooth lithium intercalation.},
  file = {/Users/shyue/Zotero/storage/TWVBMHHV/1994 - Takeda et al. - Materials Research.pdf},
  journal = {Materials Research},
  number = {6}
}

@article{takeyamaEffectGrainSize1988,
  title = {Effect of Grain Size on Yield Strength of {{Ni3Al}} and Other Alloys},
  author = {Takeyama, M. and Liu, C. T.},
  year = {1988},
  volume = {3},
  pages = {665--674},
  issn = {20445326},
  doi = {10.1557/JMR.1988.0665},
  abstract = {This paper analyzes the effect of grain size on yield stress of ordered Ni3Al and Zr3Al, and mild steels that show L\"uders band propagation after yielding, using the Hall-Petch relation, {$\sigma$}y = {$\sigma$}0 + kyd-{$\frac{1}{2}$}, and the new relation proposed by Schulson et al., {$\sigma$}y = {$\sigma$}0 + kd -(p - 1)/2 [Schulson et al., Acta Metall. 33, 1587 (1985)]. The major emphasis is placed on the analysis of Ni3Al data obtained from published and new results, with a careful consideration of the alloy stoichiometry effect. All data, except for binary stoichiometric Ni3Al prepared by powder extrusion, fit the Hall-Petch relation, whereas the data from boron-doped Ni3Al and mild steels do not follow the Schulson relation. However, no conclusion can be made simply from the curve fitting using either relation. The results are also discussed in terms of L\"uders strain and alloy preparation methods. On the basis of the Hall-Petch analysis, the small slope ky is obtained only for hypostoichiometric Ni3Al with boron, which would be related to a stronger segregation of boron in nickel-rich Ni3Al. In addition, the potency for the solid solution strengthening effect of boron is found to be much higher for stoichiometric Ni3Al than for hypostoichiometric alloys.},
  file = {/Users/shyue/Zotero/storage/WGNV7K3V/1988 - Takeyama, Liu - Journal of Materials Research.pdf},
  journal = {Journal of Materials Research},
  number = {4}
}

@article{talaieStructureHighVoltage2015,
  title = {Structure of the High Voltage Phase of Layered {{P2}}-{{Na}} 2/3-z [{{Mn}} 1/2 {{Fe}} 1/2 ]{{O}} 2 and the Positive Effect of {{Ni}} Substitution on Its Stability},
  author = {Talaie, Elahe and Duffort, Victor and Smith, Hillary L. and Fultz, Brent and Nazar, Linda F.},
  year = {2015},
  issn = {1754-5692},
  doi = {10.1039/C5EE01365H},
  file = {/Users/shyue/Zotero/storage/BN8ALG8M/2015 - Talaie et al. - Energy Environ. Sci(2).pdf},
  journal = {Energy Environ. Sci.}
}

@article{tamaruPyrophosphateChemistrySafe2013,
  title = {Pyrophosphate {{Chemistry}} toward {{Safe Rechargeable Batteries}}},
  author = {Tamaru, Mao and Chung, Sai-Cheong and Shimizu, Daisuke and Nishimura, Shin-ichi and Yamada, Atsuo},
  year = {2013},
  month = may,
  volume = {3},
  pages = {130522110628004},
  issn = {0897-4756},
  doi = {10.1021/cm4010739},
  abstract = {We demonstrate that pyrophosphate anion can result in metal pyrophosphate cathode materials with high thermal stabilities. High temperature behaviors for the delithiated states of Li2FeP2O7 and Li2MnP2O7 in the P21/c symmetry are studied. Above 540 \textdegree C, the singly delithiated structure LiFeP2O7 undergoes an irreversible phase transformation to the ground state polymorph with a symmetry of P21. Intermediate delithiated compounds Li2-xFeP2O7 (0 \textbackslash textless x \textbackslash textless 1) convert to a mixture of LiFeP2O7 in the P21 symmetry and Li2FeP2O7 in the P21/c symmetry. No decomposition is observed for both the singly and partially delithiated compounds until 600 \textdegree C showing the high thermal stabilities of the compounds. Analysis of phase stabilities reveals that LiFeP2O7 (P21/c) is intrinsically more stable than FePO4 (olivine) against reduction (high temperature). Similar high thermal stability is also observed for Li1.4MnP2O7. It decomposes to Li2MnP2O7, Mn2P2O7, LiPO3, and O2 at 450 \textdegree C, much higher than the olivine counterpart MnPO4. The high stability of these metal pyrophosphates is rationalized by the stability of the P2O7 4- anion.},
  file = {/Users/shyue/Zotero/storage/M3SQYNPM/2013 - Tamaru et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/TBBUWRGW/2013 - Tamaru et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {cathode,lithium-ion battery,phase diagram,pyrophosphate,thermal stability},
  number = {May}
}

@article{tamblynElectronicEnergyLevel2011,
  title = {Electronic Energy Level Alignment at Metal-Molecule Interfaces with a {{GW}} Approach},
  author = {Tamblyn, Isaac and Darancet, Pierre and Quek, Su Ying and Bonev, Stanimir and Neaton, Jeffrey},
  year = {2011},
  month = nov,
  volume = {84},
  pages = {3--6},
  doi = {10.1103/PhysRevB.84.201402},
  journal = {Physical Review B},
  number = {20}
}

@article{tamuraFastScalablePrediction2017,
  title = {Fast and Scalable Prediction of Local Energy at Grain Boundaries: {{Machine}}-Learning Based Modeling of First-Principles Calculations},
  author = {Tamura, Tomoyuki and Karasuyama, Masayuki and Kobayashi, Ryo and Arakawa, Ryuichi and Shiihara, Yoshinori and Takeuchi, Ichiro},
  year = {2017},
  month = jul,
  volume = {305},
  pages = {54--57},
  issn = {0965-0393},
  doi = {10.1088/1361-651X/aa8276},
  abstract = {We propose a new scheme based on machine learning for the efficient screening in grain-boundary (GB) engineering. A set of results obtained from first-principles calculations based on density functional theory (DFT) for a small number of GB systems is used as a training data set. In our scheme, by partitioning the total energy into atomic energies using a local-energy analysis scheme, we can increase the training data set significantly. We use atomic radial distribution functions (RDFs) and additional structural features as atom descriptors to predict atomic energies and GB energies simultaneously using the least absolute shrinkage and selection operator (LASSO), which is a recent standard regression technique in statistical machine learning. In the test study with fcc-Al [110] symmetric tilt GBs, we could achieve enough predictive accuracy to understand energy changes at and near GBs at a glance, even if we collected training-data from only ten GB systems. The present scheme can emulate time-consuming DFT calculations for large GB systems with negligible computational costs, and thus enable the fast screening of possible alternative GB systems.},
  file = {/Users/shyue/Zotero/storage/6S4MUIM7/2017 - Tamura et al. - Modelling and Simulation in Materials Science and Engineering.pdf},
  journal = {Modelling and Simulation in Materials Science and Engineering},
  number = {1-3}
}

@article{tanabeNasiteEnergyP2type2013,
  title = {Na-Site Energy of {{P2}}-Type {{Na}} x {{M O}} 2 ( {{M}} = {{Mn}} and {{Co}})},
  author = {Tanabe, D. and Shimono, T. and Kobayashi, W. and Moritomo, Y.},
  year = {2013},
  month = sep,
  volume = {5},
  pages = {n/a--n/a},
  issn = {18626254},
  doi = {10.1002/pssr.201308101},
  abstract = {P2-type NaxMO2 (M = Mn and Co) is a promising cathode material for low-cost sodium ion secondary batteries. In this structure, there are two different crystallographic Nai (i = 1 and 2) sites with different Coulomb potential ( ) i {$\phi$} provided by M4\textendash x and O2\textendash. Here, we experimentally determine a difference 1 2 ({$\Delta\epsilon$} {$\int$} {$\epsilon$} -{$\epsilon$} ) of Na-site energies ({$\epsilon$} i {$\int$} e{$\phi$} i) based on the temperature dependence of the site occupancies. We find that {$\Delta\epsilon$} = 56 K for Na0.52MnO2 is significantly smaller than 190 K for Na0.59CoO2. We interpret the suppressed {$\Delta\epsilon$} in Na0.52MnO2 in terms of the screening effect of the Na+ charge.},
  file = {/Users/shyue/Zotero/storage/5D7SF8PS/2013 - Tanabe et al. - physica status solidi (RRL) - Rapid Research Letters(2).pdf},
  journal = {physica status solidi (RRL) - Rapid Research Letters},
  keywords = {crystal structure,na x coo 2,na x mno 2,sodium ion secondary batteries,x-ray diffraction}
}

@article{tanBrightLightemittingDiodes2014,
  title = {Bright Light-Emitting Diodes Based on Organometal Halide Perovskite},
  author = {Tan, Zhi-Kuang and Moghaddam, Reza Saberi and Lai, May Ling and Docampo, Pablo and Higler, Ruben and Deschler, Felix and Price, Michael and Sadhanala, Aditya and Pazos, Luis M. and Credgington, Dan and Hanusch, Fabian and Bein, Thomas and Snaith, Henry J. and Friend, Richard H.},
  year = {2014},
  month = aug,
  volume = {9},
  pages = {687--692},
  issn = {1748-3387},
  doi = {10.1038/nnano.2014.149},
  abstract = {Solid-state light-emitting devices based on direct-bandgap semiconductors have, over the past two decades, been utilized as energy-efficient sources of lighting. However, fabrication of these devices typically relies on expensive high-temperature and high-vacuum processes, rendering them uneconomical for use in large-area displays1,2. Here, we report high-brightness light-emitting diodes based on solution-processed organometal halide perovskites.We demonstrate electroluminescence in the near-infrared, green and red by tuning the halide compositions in the perovskite. In our infrared device, a thin 15 nm layer of CH3NH3PbI3\textendash xClx perovskite emitter is sandwiched between larger-bandgap titanium dioxide (TiO2) and poly(9,9{${'}$}-dioctylfluorene) (F8) layers, effectively confining electrons and holes in the perovskite layer for radiative recombination. We report an infrared radiance of 13.2 W sr-1 m-2 at a current density of 363 mA cm-2, with highest external and internal quantum efficiencies of 0.76\% and 3.4\%, respectively. In our green light-emitting device with an ITO/PEDOT: PSS/CH3NH3PbBr3/F8/Ca/Ag structure, we achieved a luminance of 364 cd m-2 at a current density of 123 mA cm-2, giving external and internal quantum efficiencies of 0.1\% and 0.4\%, respectively. We show, using photoluminescence studies, that radiative bimolecular recombination is dominant at higher excitation densities. Hence, the quantum efficiencies of the perovskite light-emitting diodes increase at higher current densities. This demonstration of effective perovskite electroluminescence offers scope for developing this unique class of materials into efficient and colour-tunable light emitters for low-cost display, lighting and optical communication applications.},
  journal = {Nature Nanotechnology},
  number = {9},
  pmid = {25086602}
}

@article{tanEnablingThinFlexible2019,
  title = {Enabling {{Thin}} and {{Flexible Solid}}-{{State Composite Electrolytes}} by the {{Scalable Solution Process}}},
  author = {Tan, Darren H. S. and Banerjee, Abhik and Deng, Zhi and Wu, Erik A. and Nguyen, Han and Doux, Jean-Marie and Wang, Xuefeng and Cheng, Ju-hsiang and Ong, Shyue Ping and Meng, Ying Shirley and Chen, Zheng},
  year = {2019},
  month = aug,
  pages = {acsaem.9b01111},
  issn = {2574-0962, 2574-0962},
  doi = {10.1021/acsaem.9b01111},
  abstract = {All solid-state batteries (ASSBs) have the potential to deliver higher energy densities, wider operating temperature range, and improved safety compared with today's liquid-electrolyte-based batteries. However, of the various solid-state electrolyte (SSE) classespolymers, sulfides, or oxidesnone alone can deliver the combined properties of ionic conductivity, mechanical, and chemical stability needed to address scalability and commercialization challenges. While promising strategies to overcome these include the use of polymer/oxide or sulfide composites, there is still a lack of fundamental understanding between different SSE-polymer-solvent systems and its selection criteria. Here, we isolate various SSE-polymer-solvent systems and study their molecular level interactions by combining various characterization tools. With these findings, we introduce a suitable Li7P3S11SSE-SEBS polymer-xylene solvent combination that significantly reduces SSE thickness ({$\sim$}50 {$\mu$}m). The SSE-polymer composite displays high room temperature conductivity (0.7 mS cm-1) and good stability with lithium metal by plating and stripping over 2000 h at 1.1 mAh cm-2. This study suggests the importance of understanding fundamental SSE-polymer-solvent interactions and provides a design strategy for scalable production of ASSBs.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/MAQTXZKD/Tan et al. - 2019 - Enabling Thin and Flexible Solid-State Composite E.pdf},
  journal = {ACS Applied Energy Materials},
  language = {en}
}

@article{tangElectrochemicallyDrivenPhase2010,
  title = {Electrochemically {{Driven Phase Transitions}} in {{Insertion Electrodes}} for {{Lithium}}-{{Ion Batteries}} : {{Examples}} in {{Lithium Metal Phosphate Olivines}}},
  author = {Tang, Ming and Carter, W. Craig and Chiang, Yet-Ming},
  year = {2010},
  month = jun,
  volume = {40},
  pages = {1--29},
  issn = {1531-7331},
  doi = {10.1146/annurev-matsci-070909-104435},
  file = {/Users/shyue/Zotero/storage/DXC9K3R9/2010 - Tang, Carter, Chiang - Annu. Rev. Mater. Res.pdf},
  journal = {Annu. Rev. Mater. Res.},
  keywords = {electrical overpotential,growth,lithium intercalation compounds,nucleation and,phase transition kinetics,phase-field model},
  number = {March}
}

@article{tangNanoPearlStringTiNb2O7Anodes2013,
  title = {``{{Nano}}-{{Pearl}}-{{String}}'' {{TiNb2O7}} as {{Anodes}} for {{Rechargeable Lithium Batteries}}},
  author = {Tang, Kun and Mu, Xiaoke and van Aken, Peter A. and Yu, Yan and Maier, Joachim},
  year = {2013},
  volume = {3},
  pages = {49--53},
  issn = {1614-6840},
  doi = {10.1002/aenm.201200396},
  abstract = {``Nano-Pearl-String'' TiNb2O7 is fabricated by a simple and facile electrospinning method. Used as anode material for lithium-based batteries, this novel nano-structured material exhibits superior performance, i.e., high rate capability combined with good capacity retention upon cycling. Thus, the electrospun TiNb2O7 nanofibers are promising as an anode material for high power lithium batteries.},
  copyright = {Copyright \textcopyright{} 2013 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
  file = {/Users/shyue/Zotero/storage/CUDV7LIB/Tang et al. - 2013 - “Nano-Pearl-String” TiNb2O7 as Anodes for Recharge.pdf;/Users/shyue/Zotero/storage/7UXWQ2CP/aenm.html},
  journal = {Advanced Energy Materials},
  keywords = {anode,electrospinning,lithium battery,nanofibers,TiNb2O7},
  number = {1}
}

@article{tangneyInitioParametrizedInteratomic2002,
  title = {An Ab Initio Parametrized Interatomic Force Field for Silica},
  author = {Tangney, P. and Scandolo, S.},
  year = {2002},
  volume = {117},
  pages = {8898},
  issn = {00219606},
  doi = {10.1063/1.1513312},
  file = {/Users/shyue/Zotero/storage/EF74TWCP/2002 - Tangney, Scandolo - The Journal of Chemical Physics.pdf},
  journal = {The Journal of Chemical Physics},
  number = {19}
}

@article{tangOperandoEPRSimultaneous2017,
  title = {Operando {{EPR}} for {{Simultaneous Monitoring}} of {{Anionic}} and {{Cationic Redox Processes}} in {{Li}}-{{Rich Metal Oxide Cathodes}}},
  author = {Tang, Mingxue and Dalzini, Annalisa and Li, Xiang and Feng, Xuyong and Chien, Po-Hsiu and Song, Likai and Hu, Yan-Yan},
  year = {2017},
  month = sep,
  volume = {8},
  pages = {4009--4016},
  issn = {1948-7185},
  doi = {10.1021/acs.jpclett.7b01425},
  file = {/Users/shyue/Zotero/storage/R7W9JR2C/Tang et al. - 2017 - Operando EPR for Simultaneous Monitoring of Anioni.pdf},
  journal = {The Journal of Physical Chemistry Letters},
  language = {en},
  number = {17}
}

@article{tangProbingSolidSolidInterfacial2018,
  title = {Probing {{Solid}}-{{Solid Interfacial Reactions}} in {{All}}-{{Solid}}-{{State Sodium}}-{{Ion Batteries}} with {{First}}-{{Principles Calculations}}},
  author = {Tang, Hanmei and Deng, Zhi and Lin, Zhuonan and Wang, Zhenbin and Chu, Iek-Heng and Chen, Chi and Zhu, Zhuoying and Zheng, Chen and Ong, Shyue Ping},
  year = {2018},
  month = jan,
  volume = {30},
  pages = {163--173},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b04096},
  abstract = {We present an exposition of first-principles approaches to elucidating interfacial reactions in all-solid-state sodium-ion batteries. We will demonstrate how thermodynamic approximations based on assumptions of fast alkali diffusion and multispecies equilibrium can be used to effectively screen combinations of Na-ion electrodes, solid electrolytes, and buffer oxides for electrochemical and chemical compatibility. We find that exchange reactions, especially between simple oxides and thiophosphate groups to form PO43\textendash, are the main cause of large driving forces for cathode/solid electrolyte interfacial reactions. A high reactivity with large volume changes is also predicted at the Na anode/solid electrolyte interface, while the Na2Ti3O7 anode is predicted to be much more stable against a broad range of solid electrolytes. We identify several promising binary oxides, Sc2O3, SiO2, TiO2, ZrO2, and HfO2, that are similarly or more chemically compatible with most electrodes and solid electrolytes than the commonly used Al2O3 is. Finally, we show that ab initio molecular dynamics simulations of the NaCoO2/Na3PS4 interface model predict that the formation of SO42\textendash -containing compounds and Na3P is kinetically favored over the formation of PO43\textendash -containing compounds, in contrast to the predictions of the thermodynamic models. This work provides useful insights into materials selection strategies for enabling stable electrode/solid electrolyte interfaces, a critical bottleneck in designing all-solid-state sodium-ion batteries, and outlines several testable predictions for future experimental validation.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/2ERF5ZU8/Tang et al. - 2017 - Probing Solid-Solid Interfacial Reactions in All-S.pdf;/Users/shyue/Zotero/storage/R5XI8XEP/acs.chemmater.html},
  journal = {Chemistry of Materials},
  keywords = {corresponding},
  number = {1}
}

@article{tangUnparalleledLithiumSodium2015,
  title = {Unparalleled Lithium and Sodium Superionic Conduction in Solid Electrolytes with Large Monovalent Cage-like Anions},
  author = {Tang, Wan Si and Unemoto, Atsushi and Zhou, Wei and Stavila, Vitalie and Matsuo, Motoaki and Wu, Hui and Orimo, Shin-ichi and Udovic, Terrence J.},
  year = {2015},
  volume = {8},
  pages = {3637--3645},
  issn = {1754-5692},
  doi = {10.1039/C5EE02941D},
  file = {/Users/shyue/Zotero/storage/KC6GIU77/2015 - Tang et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {12}
}

@article{tanifujiHEATCAPACITYTHERMAL1979,
  title = {{{HEAT CAPACITY AND THERMAL}} Decomposition of {{Lithium}} Peroxide},
  author = {Tanifuji, Takaaki and Nasu, Shoichi},
  year = {1979},
  volume = {87},
  pages = {189--195},
  file = {/Users/shyue/Zotero/storage/KJWY4GXL/1979 - Tanifuji, Nasu - Journal of Nuclear Materials.pdf},
  journal = {Journal of Nuclear Materials}
}

@article{tannerMisconceptionsConcerningElectronic2013,
  title = {Some Misconceptions Concerning the Electronic Spectra of Tri-Positive Europium and Cerium},
  author = {Tanner, Peter A.},
  year = {2013},
  volume = {42},
  pages = {5090},
  issn = {0306-0012},
  doi = {10.1039/c3cs60033e},
  abstract = {Tripositive europium attracts wide interest in diverse fields such as phosphors, sensors, and time-gated bioimaging agents based upon its optical emission spectra. Some inaccurate descriptions of these spectra are being amplified throughout the literature. In this tutorial review the background of electronic states, energy levels and transition intensities is provided as a pre-requisite for clarifying these misconceptions. The topics discussed encompass the electric dipole nature of intraconfigurational 4f electronic transitions, the use of europium as site symmetry and centrosymmetry probe, as well as an indicator of nephelauxetic effects. The frequently mis-used term Stokes shift is also clarified and alternative terms are given for the situations where it is incorrectly applied.},
  file = {/Users/shyue/Zotero/storage/3MK9AYCE/2013 - Tanner - Chemical Society Reviews.pdf},
  journal = {Chemical Society Reviews},
  number = {12},
  pmid = {23503478}
}

@article{tanRapidElectronDynamics2011,
  title = {Rapid {{Electron Dynamics}} at {{Fe Atoms}} in {{Nanocrystalline Li}} 0.5 {{FePO}} 4 {{Studied}} by {{M\"ossbauer Spectrometry}}},
  author = {Tan, Hongjin and Fultz, Brent},
  year = {2011},
  month = apr,
  volume = {115},
  pages = {7787--7792},
  issn = {1932-7447},
  doi = {10.1021/jp200127b},
  abstract = {Two-phase mixtures of Li0.5FePO4 with crystal sizes as small as 25 nm were prepared by solid-state reaction, ball milling, and chemical delithiation. M\texteuro ossbauer spectra of nanocrystalline Li0.5FePO4 found evidence for a thin layer of Fe3\th{} at the crystal surfaces. Spectra acquired at temperatures from 25 to 225 C showed thermally driven electronic relaxations, where the electric field gradients (EFG) of the main Fe3\th{} and Fe2\th{} spectral components decreased with temperature. The isomer shifts (IS) of Fe3\th{} and Fe2\th{} showed similar thermal trends, indicative of valence fluctuations caused by small polaron hopping. The activation energies obtained from the temperature dependence of the EFG were 410 meV for Fe3\th{} and 330 meV for Fe2\th, and an activation energy of 400 meV was obtained for the IS of both. The rapid valence electron hopping between Fe sites is intrinsic to electronic conductivity in LixFePO4, which is calculated to be higher than most reports for bulk material.},
  file = {/Users/shyue/Zotero/storage/NJ7GXWPR/2011 - Tan, Fultz - The Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry C},
  number = {15}
}

@article{tanSynthesisCubicPhase2012,
  title = {Synthesis of {{Cubic Phase Li7La3Zr2O12 Electrolyte}} for {{Solid}}-{{State Lithium}}-{{Ion Batteries}}},
  author = {Tan, Jiajia and Tiwari, Ashutosh},
  year = {2012},
  volume = {15},
  pages = {A37},
  issn = {10990062},
  doi = {10.1149/2.003203esl},
  file = {/Users/shyue/Zotero/storage/58PKG2HU/2012 - Tan, Tiwari - Electrochemical and Solid-State Letters.pdf},
  journal = {Electrochemical and Solid-State Letters},
  number = {3}
}

@article{taoClimbingDensityFunctional2003,
  title = {Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids.},
  author = {Tao, Jianmin and Perdew, John P and Staroverov, Viktor N and Scuseria, Gustavo E},
  year = {2003},
  volume = {91},
  pages = {146401},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.91.146401},
  abstract = {The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect two paradigms: one- or two-electron densities and slowly varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of "Jacob's ladder" of approximations, above the local spin density and GGA rungs.},
  file = {/Users/shyue/Zotero/storage/ANH74CFS/2003 - Tao et al. - Physical review letters.pdf},
  journal = {Physical review letters},
  number = {14},
  pmid = {14611541}
}

@article{taoLithiumSuperionicConducting2016,
  title = {Lithium {{Superionic Conducting Oxysulfide Solid Electrolyte}} with {{Excellent Stability}} against {{Lithium Metal}} for {{All}}-{{Solid}}-{{State Cells}}},
  author = {Tao, Yicheng and Chen, Shaojie and Liu, Deng and Peng, Gang and Yao, Xiayin and Xu, Xiaoxiong},
  year = {2016},
  volume = {163},
  pages = {A96--A101},
  issn = {0013-4651},
  doi = {10.1149/2.0311602jes},
  file = {/Users/shyue/Zotero/storage/JG7CWKY5/2016 - Tao et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{tarasconIssuesChallengesFacing2001,
  title = {Issues and Challenges Facing Rechargeable Lithium Batteries.},
  author = {Tarascon, J M and Armand, M},
  year = {2001},
  month = nov,
  volume = {414},
  pages = {359--67},
  issn = {0028-0836},
  doi = {10.1038/35104644},
  abstract = {Technological improvements in rechargeable solid-state batteries are being driven by an ever-increasing demand for portable electronic devices. Lithium-ion batteries are the systems of choice, offering high energy density, flexible and lightweight design, and longer lifespan than comparable battery technologies. We present a brief historical review of the development of lithium-based rechargeable batteries, highlight ongoing research strategies, and discuss the challenges that remain regarding the synthesis, characterization, electrochemical performance and safety of these systems.},
  file = {/Users/shyue/Zotero/storage/NF5U9JPR/2001 - Tarascon, Armand - Nature.pdf},
  journal = {Nature},
  pmid = {11713543}
}

@article{tarasconLi1XMn2O4RockingChair1993,
  title = {The {{Li1}}+{{XMn2O4}}/{{C Rocking}}-{{Chair System}} - {{A Review}}},
  author = {Tarascon, J. M. and Guyomard, D.},
  year = {1993},
  volume = {38},
  pages = {1221--1231},
  issn = {0013-4686},
  abstract = {The new emerging rechargeable battery technology, called ''rocking-chair'' or ''Li-ion'', that uses an intercalation compound for both the positive and negative electrodes is safer than the battery technology using pure Li metal. In this paper we review our study of the Li-ion type battery based on the spinel Li1+xMn2O4 positive electrode and the negative carbon electrode. First we give a brief history of rocking-chair batteries, followed by a description of how to select and optimize intercalation materials for such a type of cell and then we present the main findings which allowed us to bring this battery system from concept to realization. Among the main findings are: (1) the use of the second Li intercalation plateau of the spinel as a Li reservoir; (2) the discovery of a new electrolyte composition resistant against oxidation up to 5 V; and (3) the ability to reversibly intercalate 0.9 Li ions into graphite at high rate with a small reversible loss. Based on these findings, AA research prototype cells with enhanced safety characteristics were constructed. We report on the performance of these cells, compare our results with existing or emerging battery technologies such as NiCd or Ni metal hydrides, respectively, and discuss problems inherent to the Li-ion technology.},
  journal = {Electrochim. Acta},
  keywords = {BATTERIES,BATTERY,CARBON,CATHODE,CELLS,ELECTRODES,INTERCALATION,LI-ION,LIMN2O4,LITHIUM INTERCALATION},
  number = {9}
}

@article{tarasconSodiumIntercalationLayer1986,
  title = {Sodium Intercalation into the Layer Oxides {{NaxMo2O4}}},
  author = {Tarascon, J. M. and Hull, G. W.},
  year = {1986},
  month = dec,
  volume = {22},
  pages = {85--96},
  issn = {01672738},
  doi = {10.1016/0167-2738(86)90062-7},
  abstract = {We report the electrochemical, structural and physical properties of the layered molybdenum oxides, NaxMo2O4. Electrochemical cycling data for Na/NaxMo2O4 cells indicates that the sodium intercalation process in NaxMo2O4 is reversible within the range of composition 0.55 \textbackslash textless x \textbackslash textless 1.9. Structural changes induced by sodium intercalation were followed by insitu X-ray diffraction measurements and five single phase domains at x = 0.55; 0.9; 1\textemdash 1.4; 1.60 and 1.9 have been shown to exist, the last three of the series are moisture sensitive. The analysis of the discharge curves indicates that the maximum sodium content (xmax) in NaxMo2O4 is strongly correlated with the synthesis temperature of the starting material. Such behavior has been ascribed to oxygen deficiency and explained by means of a simple electronic model. Magnetic measurements of the NaxMo2O4 phases did not reveal structural or electronic lattice instabilities down to 5 K.},
  file = {/Users/shyue/Zotero/storage/MCUC33PE/1986 - Tarascon, Hull - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {1}
}

@article{tarasconVariousStrategiesTune2004,
  title = {Various Strategies to Tune the Ionic/Electronic Properties of Electrode Materials.},
  author = {Tarascon, J M and Delacourt, C and Prakash, A S and Morcrette, M and Hegde, M S and Wurm, C and Masquelier, C},
  year = {2004},
  month = oct,
  pages = {2988--94},
  issn = {1477-9226},
  doi = {10.1039/b408442j},
  abstract = {This Perspective highlights, through several snapshot examples, the importance of electrochemically-driven redox reactions in tuning the electronic/ionic as well as magnetic properties of 3d-metal-based inorganic compounds through a careful control of the metal oxidation state. Although such redox reactions usually imply the electron-ionic duality, they can be extended to insulating compounds (LiFePO(4)) or semiconductors (CoO) as long as we can combine electrochemistry at the nanoscale to reduce diffusion and migration limitations, and provide the compounds with electrons through metallic coating techniques. A thorough investigation of the composition-structure-property relationships of the Li(x)CoO(2) system, through the assembly of LiCoO(2)/Li electrochemical cells has led to the identification of the CoO(2) phase, whose property and stability are discussed in terms of cationic-anionic redox competition, thus bearing some similarity with the high T(c) cuprate superconductors. Such a d-sp redox competition could have structural and electronic consequences. Encouraged by the recently reported superconductivity in Na(x)CoO(2);yH(2)O phase, the room temperature Li(x)CuO(2) phase diagram was reinvestigated through Li-driven electrochemical reactions. A solid solution domain was unravelled but superconductivity was not evident. With Cu-based materials such as Cu(2.33)V(4)O(11), we have shown the feasibility of a new reversible Li electrochemically-driven copper extrusion/insertion process, owing to the enhanced copper diffusion within the structure.},
  file = {/Users/shyue/Zotero/storage/G5USMCDK/2004 - Tarascon et al. - Dalton transactions.pdf},
  journal = {Dalton transactions},
  number = {19},
  pmid = {15452621}
}

@article{tarhouchiElectrochemicalCharacterizationLi10SnP2S122016,
  title = {Electrochemical Characterization of {{Li10SnP2S12}}: {{An}} Electrolyte or a Negative Electrode for Solid State {{Li}}-Ion Batteries?},
  author = {Tarhouchi, Ilyas and Viallet, Virginie and Vinatier, Philippe and M{\'e}n{\'e}trier, Michel},
  year = {2016},
  volume = {296},
  pages = {18--25},
  issn = {01672738},
  doi = {10.1016/j.ssi.2016.08.016},
  abstract = {Li SnP S , the tin analogue of the Li 10 GeP 2 S 12 superionic conductor is characterized. Rietveld refinement of cap- 10 2 12 illary powder XRD confirms that the material provided by NEI Corp. is mainly composed of Li 10 SnP 2 S 12 with LGPS structure, with some Li 2 SnS 3 impurity. Very strong reactivity at low voltage and vs. Li metal is shown by imped- ance measurements using Au and Li electrodes, as well as 3-electrode cyclic voltammetry. Galvanostatic mea- surements in half-cells with liquid and solid electrolytes confirm that Li 10 SnP 2 S 12 reacts with respectively 16 and 8 lithium per mole of tin below 0.5 V vs. Li + /Li, most probably following a conversion/alloying reaction. Mak- ing use of this reactivity, we tested the concept of a LiCoO 2 /Li 10 SnP 2 S 12 cell, were the electrolyte also acts as neg- ative electrode at the contact with the negative current collector. 0.5 Li can be deintercalated from such cells, with very poor reversibility as probably hampered by the conversion/alloying reaction in the solid state, at least with a non-optimized electrode formulation. Although the voltage slowly but strongly relaxes when opening the circuit suggesting propagation of the reaction from the negative electrode to the electrolyte, it does not seem to reach the positive since no short-circuit was observed.},
  file = {/Users/shyue/Zotero/storage/MR8W6SH3/2016 - Tarhouchi et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Conversion reaction,Electrochemical properties,LGPS structure,Solid electrolyte,Sulfide}
}

@article{tasakiComputationalStudySolubility2010,
  title = {Computational {{Study}} on the {{Solubility}} of {{Lithium Salts Formed}} on {{Lithium Ion Battery Negative Electrode}} in {{Organic Solvents}}},
  author = {Tasaki, Ken and Harris, Stephen J.},
  year = {2010},
  month = may,
  volume = {114},
  pages = {8076--8083},
  issn = {1932-7447},
  doi = {10.1021/jp100013h},
  file = {/Users/shyue/Zotero/storage/LCX6JF8A/2010 - Tasaki, Harris - Journal of Physical Chemistry C.pdf},
  journal = {Journal of Physical Chemistry C},
  number = {17}
}

@article{tasakiSolventDecompositionsPhysical2005,
  title = {Solvent Decompositions and Physical Properties of Decomposition Compounds in {{Li}}-Ion Battery Electrolytes Studied by {{DFT}} Calculations and Molecular Dynamics Simulations},
  author = {Tasaki, K},
  year = {2005},
  month = feb,
  volume = {109},
  pages = {2920--2933},
  issn = {1520-6106},
  doi = {10.1021/jp047240b},
  abstract = {The density functional theory (DFT) calculations have been performed for the reduction decompositions of solvents widely used in Li-ion secondary battery electrolytes, ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonates (DMC), ethyl methyl carbonate (EMC), and diethyl carbonate (DEC), including a typical electrolyte additive, vinylene carbonate (VC), at the level of B3LYP/6-311+G(2d,p), both in the gas phase and solution using the polarizable conductor calculation model. In the gas phase, the first electron reduction for the cyclic carbonates and for the linear carbonates is found to be exothermic and endothermic, respectively, while the second electron reduction is endothermic for all the compounds examined. On the contrary, in solution both first and second electron reductions are exothermic for all the compounds. Among the solvents and the additive examined, the likelihood of undergoing the first electron reduction in solution was found in the order of EC \textbackslash textgreater PC \textbackslash textgreater VC \textbackslash textgreater DMC \textbackslash textgreater EMC \textbackslash textgreater DEC with EC being the most likely reduced. VC, on the other hand, is most likely to undergo the second electron reduction among the compounds, in the order of VC \textbackslash textgreater EC \textbackslash textgreater PC. Based on the results, the experimentally demonstrated effectiveness of VC as an excellent electrolyte additive was discussed. The bulk thermodynamic properties of two dilithiurn alkylene glycol dicarbonates, dilithium ethylene glycol dicarbonate (Li-EDC) and dilithiurn 1,2-propylene glycol dicarbonate (Li-PDC), as the major component of solid-electrolyte interface (SET) films were also examined through molecular dynamics (MD) simulations in order to understand the stability of the SEI film. It was found that film produced from a decomposition of EC, modeled by Li-EDC, has a higher density, more cohesive energy, and less solubility to the solvent than the film produced from decomposition of PC, Li-PDC. Further, MD simulations of the interface between the decomposition compound and graphite suggested that Li-EDC has more favorable interactions with the graphite surface than Li-PDC. The difference in the SET film stability and the behavior of Li-ion battery cycling among the solvents were discussed in terms of the molecular structures.},
  file = {/Users/shyue/Zotero/storage/B5GXRRZ9/2005 - Tasaki - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  pmid = {16851305}
}

@article{tasakiTheoreticalStudiesReductive2006,
  title = {Theoretical {{Studies}} on the {{Reductive Decompositions}} of {{Solvents}} and {{Additives}} for {{Lithium}}-{{Ion Batteries}} near {{Lithium Anodes}}},
  author = {Tasaki, Ken and Kanda, Katsuya and Kobayashi, Takao and Nakamura, Shinichiro and Ue, Makoto},
  year = {2006},
  volume = {153},
  pages = {2192--2197},
  doi = {10.1149/1.2354460},
  file = {/Users/shyue/Zotero/storage/EILTFTGP/2006 - Tasaki et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {12}
}

@article{taskerStabilityIonicCrystal1979,
  title = {The Stability of Ionic Crystal Surfaces},
  author = {Tasker, P W},
  year = {1979},
  month = nov,
  volume = {12},
  pages = {4977--4984},
  issn = {0022-3719},
  doi = {10.1088/0022-3719/12/22/036},
  file = {/Users/shyue/Zotero/storage/F9AN7XM2/1979 - Tasker - Journal of Physics C Solid State Physics.pdf},
  journal = {Journal of Physics C: Solid State Physics},
  number = {22}
}

@article{tatsumisagoRecentDevelopmentSulfide2013,
  title = {Recent Development of Sulfide Solid Electrolytes and Interfacial Modification for All-Solid-State Rechargeable Lithium Batteries},
  author = {Tatsumisago, Masahiro and Nagao, Motohiro and Hayashi, Akitoshi},
  year = {2013},
  volume = {1},
  pages = {17--25},
  issn = {21870764},
  doi = {10.1016/j.jascer.2013.03.005},
  abstract = {Abstract\$\textbackslash backslash\$nRecent development of inorganic sulfide solid electrolytes and all-solid-state rechargeable lithium batteries with them is reviewed. Electrical conductivity, electrochemical stability and chemical stability of these sulfide electrolytes are reported. Formation of favorable solid\textendash solid contacts between electrode and electrolyte is important in all-solid-state batteries. Useful techniques to achieving intimate electrode\textendash electrolyte interfaces are proposed. Application of sulfur positive electrode and lithium metal negative electrode with large theoretical capacity to all-solid-state lithium batteries is demonstrated.},
  file = {/Users/shyue/Zotero/storage/L3MSKD96/2013 - Tatsumisago, Nagao, Hayashi - Journal of Asian Ceramic Societies.pdf},
  journal = {Journal of Asian Ceramic Societies},
  keywords = {all-solid-state battery,interfacial modification,sulfide solid electrolyte},
  number = {1}
}

@article{tavernelliInitioMolecularDynamics2002,
  title = {Ab {{Initio Molecular Dynamics}} for {{Molecules}} with {{Variable Numbers}} of {{Electrons}}},
  author = {Tavernelli, Ivano and Vuilleumier, Rodolphe and Sprik, Michiel},
  year = {2002},
  month = may,
  volume = {88},
  pages = {213002},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.88.213002},
  file = {/Users/shyue/Zotero/storage/2ELBEI8M/2002 - Tavernelli, Vuilleumier, Sprik - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {21}
}

@article{taylorRESTfulAPIExchanging2014,
  title = {A {{RESTful API}} for Exchanging Materials Data in the {{AFLOWLIB}}.Org Consortium},
  author = {Taylor, Richard H. and Rose, Frisco and Toher, Cormac and Levy, Ohad and Yang, Kesong and Buongiorno Nardelli, Marco and Curtarolo, Stefano},
  year = {2014},
  month = oct,
  volume = {93},
  pages = {178--192},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2014.05.014},
  file = {/Users/shyue/Zotero/storage/MQKSIWZS/2014 - Taylor et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science}
}

@article{teamMaterialsProjectCodebases2013,
  title = {Materials {{Project}} Codebases},
  author = {Team, Materials Project},
  year = {2013},
  journal = {http://www.github.com/materialsproject}
}

@article{TechnologyReview1995,
  title = {Technology {{Review}}},
  year = {1995},
  volume = {Feb/Mar},
  journal = {Technology Review}
}

@article{tenhaeffIonicTransportInterfaces2011,
  title = {Ionic {{Transport Across Interfaces}} of {{Solid Glass}} and {{Polymer Electrolytes}} for {{Lithium Ion Batteries}}},
  author = {Tenhaeff, W. E. and Yu, X. and Hong, K. and a. Perry, K. and Dudney, N. J.},
  year = {2011},
  volume = {158},
  pages = {A1143},
  issn = {00134651},
  doi = {10.1149/1.3625281},
  file = {/Users/shyue/Zotero/storage/GQ988T4W/2011 - Tenhaeff et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {10}
}

@article{tenkateDependencePhotoluminescenceProperties2018,
  title = {Dependence of the Photoluminescence Properties of {{Eu}} 2+ Doped {{M}}-{{Si}}-{{N}} ({{M}} = Alkali, Alkaline Earth or Rare Earth) Nitridosilicates on Their Structure and Composition},
  author = {{ten Kate}, Otmar Melvin and Zhang, Zhijun and {van Ommen}, J. Ruud and Hintzen, H. T. Bert},
  year = {2018},
  volume = {2},
  pages = {3373},
  issn = {2050-7526},
  doi = {10.1039/C8TC00885J},
  abstract = {Optical data of the Eu 2+ doped nitridosilicates (M x Si y N z ) have been collected from literature and have been analysed with regard to their dependence on structure and composition. Nitridosilicates with a higher...},
  file = {/Users/shyue/Zotero/storage/ZNWN7HFR/2018 - ten Kate et al. - Journal of Materials Chemistry C.pdf},
  journal = {Journal of Materials Chemistry C},
  number = {17}
}

@article{tepavcevicNanostructuredBilayeredVanadium2012,
  title = {Nanostructured Bilayered Vanadium Oxide Electrodes for Rechargeable Sodium-Ion Batteries.},
  author = {Tepavcevic, Sanja and Xiong, Hui and Stamenkovic, Vojislav R and Zuo, Xiaobing and Balasubramanian, Mahalingam and Prakapenka, Vitali B and Johnson, Christopher S and Rajh, Tijana},
  year = {2012},
  month = jan,
  volume = {6},
  pages = {530--8},
  issn = {19