text:
Zhang, C and Rao, R and Whitwell, G and Maiti, A and {King-Smith}, D},
  year = {2002},
  volume = {231 (1-2)},
  pages = {281--292},
  file = {/Users/shyue/Zotero/storage/57DLTVMP/2002 - Miller et al. - Applied Catalysis A-General.pdf},
  journal = {Applied Catalysis A-General}
}

@article{millisDoubleExchangeAlone1995,
  title = {Double {{Exchange Alone Does Not Explain}} the {{Resistivity}} of {{Laq Sr Mno3}}},
  author = {Millis, A. J. and Littlewood, P. B. and Shraiman, B. I.},
  year = {1995},
  volume = {74},
  pages = {5144--5147},
  abstract = {The Lai Sr Mn03 system with 0.2 {$\sim$} x ( 0.4 has traditionally been modeled with a "doubleexchange" Hamiltonian in which it is assumed that the only relevant physics is the tendency of carrier hopping to line up neighboring spins. We present a solution of the double-exchange model, show it is incompatible with many aspects of the data, and propose that in addition to double-exchange physics a strong electron-phonon interaction arising from the Jahn-Teller splitting of the outer Mn d level plays a crucial role.},
  file = {/Users/shyue/Zotero/storage/5GXPJP9U/1995 - Millis, Littlewood, Shraiman - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {25}
}

@article{millsQuantumThermalEffects1994,
  title = {Quantum and Thermal Effects in {{H2}} Dissociative Adsorption: {{Evaluation}} of Free Energy Barriers in Multidimensional Quantum Systems},
  author = {Mills, Greg and J{\'o}nsson, Hannes},
  year = {1994},
  month = feb,
  volume = {72},
  pages = {1124--1127},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.72.1124},
  abstract = {We have evaluated the sticking probability and activation energy for dissociation of H2 molecules on a Cu(110) surface by a reversible work formulation of quantum transition state theory. Feynman path integrals are used to describe the two hydrogen atoms and a few of the surface atoms, thereby including quantum effects such as tunneling and zero point energy, as well as thermal averaging. At a temperature below 600 K an onset of a quantum regime is observed as the activation energy drops by 30\%.},
  journal = {Physical Review Letters},
  keywords = {NEB},
  number = {7}
}

@article{minakshiLookingLithiumionTechnology2012,
  title = {Looking beyond Lithium-Ion Technology \textendash{} {{Aqueous NaOH}} Battery},
  author = {Minakshi, Manickam},
  year = {2012},
  month = dec,
  volume = {177},
  pages = {1788--1792},
  issn = {09215107},
  doi = {10.1016/j.mseb.2012.09.003},
  file = {/Users/shyue/Zotero/storage/TUQBRZEU/2012 - Minakshi - Materials Science and Engineering B.pdf},
  journal = {Materials Science and Engineering: B},
  number = {20}
}

@article{minakshiReversibleSodiationMaricite2012,
  title = {Reversible {{Sodiation}} in {{Maricite NaMn1}}/{{3Co1}}/{{3Ni1}}/{{3PO4}} for {{Renewable Energy Storage}}},
  author = {Minakshi, Manickam and Meyrick, Danielle},
  year = {2012},
  month = dec,
  issn = {09258388},
  doi = {10.1016/j.jallcom.2012.11.203},
  file = {/Users/shyue/Zotero/storage/DS6WR8NJ/2012 - Minakshi, Meyrick - Journal of Alloys and Compounds.pdf},
  journal = {Journal of Alloys and Compounds}
}

@article{minamiRecentProgressGlass2006,
  title = {Recent Progress of Glass and Glass-Ceramics as Solid Electrolytes for Lithium Secondary Batteries},
  author = {Minami, T and Hayashi, a and Tatsumisago, M},
  year = {2006},
  month = oct,
  volume = {177},
  pages = {2715--2720},
  issn = {01672738},
  doi = {10.1016/j.ssi.2006.07.017},
  file = {/Users/shyue/Zotero/storage/T35XNWLC/2006 - Minami, Hayashi, Tatsumisago - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {all-solid-state,battery,glass,glass-ceramic,lithium ion conductivity,solid electrolyte},
  number = {26-32}
}

@article{mingChemicalInstabilityLeads2016,
  title = {Chemical Instability Leads to Unusual Chemical-Potential-Independent Defect Formation and Diffusion in Perovskite Solar Cell Material {{CH3NH3PbI3}}},
  author = {Ming, Wenmei and Du, Mao Hua and Chen, Shiyou},
  year = {2016},
  volume = {4},
  pages = {16975--16981},
  issn = {2050-7488},
  doi = {10.1039/C6TA07492H},
  abstract = {Methylammonium (MA) lead triiodide (MAPbI3) has recently emerged as a promising solar cell material. However, MAPbI3 is known to have chemical instability, i.e., MAPbI3 is prone to decomposition to MAI and PbI2 even at moderate temperatures (e.g. 330 K). Here, we show that the chemical instability, as reflected by the calculated negligible enthalpy of formation for MAPbI3 (with respect to MAI and PbI2), has an unusual and important consequence in defect properties, i.e., defect formation energies in low-carrier-density MAPbI3 is nearly independent of chemical potentials of constituent elements and thus can be uniquely determined. This allows straightforward calculations of defect concentrations and the activation energy of ionic conductivity (the sum of the formation energy and the diffusion barrier of the charged mobile defect) in MAPbI3. The calculated activation energy for ionic conductivity due to diffusion is in excellent agreement with the experimental values, which demonstrates unambiguously that is the dominant diffusing defect and is responsible for the observed ion migration and device polarization in MAPbI3 solar cells. Calculated low formation energy of a Frenkel pair ( - pair) and low diffusion barriers of and suggest that the iodine ion migration and the resulting device polarization may occur even in single-crystal devices and grain-boundary-passivated polycrystalline thin film devices (which were previously suggested to be free from ion-migration-induced device polarization), leading to device degradation. However, the device polarization due to the Frenkel pair (which has a relatively low concentration) may take long time to develop and thus may avoid the appearance of the current-voltage hysteresis at typical scan rates.},
  file = {/Users/shyue/Zotero/storage/SXEDRI75/2016 - Ming, Du, Chen - J. Mater. Chem. A.pdf},
  journal = {J. Mater. Chem. A}
}

@article{minLayerStructuredElectrodeMaterial2016,
  title = {A {{Layer}}-{{Structured Electrode Material Reformed}} by a {{PO}} 4 -{{O}} 2 {{Hybrid Framework}} toward {{Enhanced Lithium Storage}} and {{Stability}}},
  author = {Min, Sul Hee and Jo, Mi Ru and Choi, Si-Young and Kim, Yong-Il and Kang, Yong-Mook},
  year = {2016},
  month = jan,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201501717},
  file = {/Users/shyue/Zotero/storage/GYYEXNEN/2016 - Min et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{minnichBulkNanostructuredThermoelectric2009,
  title = {Bulk Nanostructured Thermoelectric Materials: Current Research and Future Prospects},
  author = {Minnich, a. J. and Dresselhaus, M. S. and Ren, Z. F. and Chen, G.},
  year = {2009},
  volume = {2},
  pages = {466},
  issn = {1754-5692},
  doi = {10.1039/b822664b},
  abstract = {Thermoelectrics have long been recognized as a potentially transformative energy conversion technology due to their ability to convert heat directly into electricity. Despite this potential, thermoelectric devices are not in common use because of their low efficiency, and today they are only used in niche markets where reliability and simplicity are more important than performance. However, the ability to create nanostructured thermoelectric materials has led to remarkable progress in enhancing thermoelectric properties, making it plausible that thermoelectrics could start being used in new settings in the near future. Of the various types of nanostructured materials, bulk nanostructured materials have shown the most promise for commercial use because, unlike many other nanostructured materials, they can be fabricated in large quantities and in a form that is compatible with existing thermoelectric device configurations. The first generation of these materials is currently being developed for commercialization, but creating the second generation will require a fundamental understanding of carrier transport in these complex materials which is presently lacking. In this review we introduce the principles and present status of bulk nanostructured materials, then describe some of the unanswered questions about carrier transport and how current research is addressing these questions. Finally, we discuss several research directions which could lead to the next generation of bulk nanostructured materials.},
  journal = {Energy \& Environmental Science},
  number = {5}
}

@article{minSynthesisPhysicochemicalProperties2007,
  title = {Synthesis and {{Physicochemical Properties}} of {{Ionic Liquids}}: 1-{{Alkenyl}}-2,3-Dimethylimidazolium {{Tetrafluoroborates}}},
  author = {Min, G and Yim, T and Lee, HY and Kim, H and Mun, J and Kim, S and Oh, S and Kim, YG},
  year = {2007},
  volume = {28},
  pages = {1562--1566},
  file = {/Users/shyue/Zotero/storage/H3AMI34F/2007 - Min et al. - Bulletin-Korean Chemical Society.pdf},
  journal = {Bulletin-Korean Chemical Society},
  keywords = {1-alkenyl-2,3-dimethylimidazolium tetrafluoroborates,electrochemical window,ionic liquids,olefinic substituent,physicochemical properties},
  number = {9}
}

@article{miracleCriticalAssessment142015,
  title = {Critical {{Assessment}} 14: {{High}} Entropy Alloys and Their Development as Structural Materials},
  author = {Miracle, D. B.},
  year = {2015},
  month = jul,
  volume = {31},
  pages = {1142--1147},
  issn = {0267-0836},
  doi = {10.1179/1743284714Y.0000000749},
  abstract = {The field of high entropy alloys has exploded in its first 10 years. Vast opportunities for new compositions and microstructures are offered by this idea, but current efforts have become surprisingly focused on a narrow set of systems and on the search for single phase solid solution alloys. This perspective outlines the challenge to re-engage the full range of compositional and microstructural complexity in the search for new structural metals. We draw on extensive experience in the development of exquisite multiphase microstructures and define new high throughput experiments and computations that must be integrated to respond to this challenge. Broadening the scope is expected to provide dramatic new opportunities in the field of complex concentrated},
  file = {/Users/shyue/Zotero/storage/FEH753VA/2015 - Miracle - Materials Science and Technology.pdf},
  journal = {Materials Science and Technology},
  keywords = {alloy development,equilibrium,high entropy alloys,high throughput experiments,icmse,structural metals},
  number = {10}
}

@article{miracleCriticalReviewHigh2017,
  title = {A Critical Review of High Entropy Alloys and Related Concepts},
  author = {Miracle, D. B. and Senkov, O. N.},
  year = {2017},
  month = jan,
  volume = {122},
  pages = {448--511},
  issn = {1359-6454},
  doi = {10.1016/j.actamat.2016.08.081},
  abstract = {High entropy alloys (HEAs) are barely 12 years old. The field has stimulated new ideas and has inspired the exploration of the vast composition space offered by multi-principal element alloys (MPEAs). Here we present a critical review of this field, with the intent of summarizing key findings, uncovering major trends and providing guidance for future efforts. Major themes in this assessment include definition of terms; thermodynamic analysis of complex, concentrated alloys (CCAs); taxonomy of current alloy families; microstructures; mechanical properties; potential applications; and future efforts. Based on detailed analyses, the following major results emerge. Although classical thermodynamic concepts are unchanged, trends in MPEAs can be different than in simpler alloys. Common thermodynamic perceptions can be misleading and new trends are described. From a strong focus on 3d transition metal alloys, there are now seven distinct CCA families. A new theme of designing alloy families by selecting elements to achieve a specific, intended purpose is starting to emerge. A comprehensive microstructural assessment is performed using three datasets: experimental data drawn from 408 different alloys and two computational datasets generated using the CALculated PHAse Diagram (CALPHAD) method. Each dataset emphasizes different elements and shows different microstructural trends. Trends in these three datasets are all predicted by a `structure in \textendash{} structure out' (SISO) analysis developed here that uses the weighted fractions of the constituent element crystal structures in each dataset. A total of 13 distinct multi-principal element single-phase fields are found in this microstructural assessment. Relationships between composition, microstructure and properties are established for 3d transition metal MPEAs, including the roles of Al, Cr and Cu. Critical evaluation shows that commercial austenitic stainless steels and nickel alloys with 3 or more principal elements are MPEAs, as well as some established functional materials. Mechanical properties of 3d transition metal CCAs are equivalent to commercial austenitic stainless steels and nickel alloys, while some refractory metal CCAs show potential to extend the service strength and/or temperature of nickel superalloys. Detailed analyses of microstructures and properties allow two major HEA hypotheses to be resolved. Although the `entropy effect' is not supported by the present data, it has nevertheless made an enduring contribution by inspiring a clearer understanding of the importance of configurational entropy on phase stability. The `sluggish diffusion' hypothesis is also not supported by available data, but it motivates re-evaluation of a classical concept of metallic diffusion. Building on recent published work, the CCA field has expanded to include materials with metallic, ionic or covalent bonding. It also includes microstructures with any number of phases and any type of phases. Finally, the MPEA field is shown to include both structural and functional materials applications. A significant number of future efforts are recommended, with an emphasis on developing high-throughput experiments and computations for structural materials. The review concludes with a brief description of major accomplishments of the field and insights gained from the first 12 years of research. The field has lost none of its potency and continues to pose new questions and offer new possibilities. The vast range of complex compositions and microstructures remains the most compelling motivation for future studies.},
  file = {/Users/shyue/Zotero/storage/EGFICJ47/Miracle and Senkov - 2017 - A critical review of high entropy alloys and relat.pdf;/Users/shyue/Zotero/storage/PY9FJWW8/S1359645416306759.html},
  journal = {Acta Materialia},
  keywords = {High-entropy alloys,Mechanical properties,Microstructure,Multicomponent,Thermodynamics},
  language = {en}
}

@article{miracleNewStrategiesTests2017,
  title = {New Strategies and Tests to Accelerate Discovery and Development of Multi-Principal Element Structural Alloys},
  author = {Miracle, Daniel and Majumdar, Bhaskar and Wertz, Katelun and Gorsse, St{\'e}phane},
  year = {2017},
  volume = {127},
  pages = {195--200},
  issn = {13596462},
  doi = {10.1016/j.scriptamat.2016.08.001},
  abstract = {High throughput, combinatorial approaches dramatically accelerate the discovery and development of functional materials, where properties depend primarily on composition. In structural materials, many properties depend sensitively on sample dimensions and microstructural length scales, complicating sample miniaturization that is critical to high throughput techniques. As a result, high throughput tests to rapidly evaluate structural materials are not currently available to meet the challenges offered by the extreme numbers of alloy compositions and microstructures. Here we develop a strategy to accelerate the exploration of conventional and multi-principle element structural alloys, and describe new tests for the rapid evaluation of structural alloys.},
  file = {/Users/shyue/Zotero/storage/B4YDTHH4/2017 - Miracle et al. - Scripta Materialia.pdf},
  journal = {Scripta Materialia},
  keywords = {High entropy alloys (HEAs),High-thruput experiments,Structural materials}
}

@article{mishraFirstPrinciplesInvestigationLuminescence2012,
  title = {First-{{Principles Investigation}} of the {{Luminescence Mechanism}} of {{Eu2}}+ in {{M2SiO4}}:{{Eu2}}+ ({{M}} = {{Ba}}, {{Sr}})},
  author = {Mishra, K. C. and Hannah, M. E. and Piquette, A. and Eyert, V. and Schmidt, P. C. and Johnson, K. H.},
  year = {2012},
  month = aug,
  volume = {1},
  pages = {R87--R91},
  issn = {2162-8769},
  doi = {10.1149/2.014203jss},
  abstract = {Using first-principles band structure methods, we have investigated the nature of luminescence of Eu2+ ions in M2SiO4 (M = Ba, Sr). The calculated partial density of states indicates that in the {$\alpha$}-structure, the longer wavelength emission from Eu2+ in these hosts originates from the activator ions occupying the ten coordinated M-site (M1) and is a typical 4f\textrightarrow 5d transition. The emission from the Eu2+ ions occupying the nine coordinated site (M2) is blue- shifted and could be due to an anomalous transition. This conclusion is based on analyzes of the partial density of states of the 5d-like states of Eu and Ba or Sr ions. The lowest energy 5d-like states associated with Eu ions at M1 lie below the conduction band, while those for the M2 site move into the conduction band. Thus, the excited state of Eu at M2 will resonate with the Ba or Sr 5d-like states and could lead to anomalous transition.},
  file = {/Users/shyue/Zotero/storage/FZCTKCQS/2012 - Mishra et al. - ECS Journal of Solid State Science and Technology.pdf},
  journal = {ECS Journal of Solid State Science and Technology},
  number = {3}
}

@article{mishraStructuralStabilityLithium1999,
  title = {Structural Stability of Lithium Manganese Oxides},
  author = {Mishra, S. and Ceder, Gerbrand},
  year = {1999},
  month = mar,
  volume = {59},
  pages = {6120--6130},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.59.6120},
  file = {/Users/shyue/Zotero/storage/SU3WS322/1999 - Mishra, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{mitchellAllcarbonnanofiberElectrodesHighenergy2011,
  title = {All-Carbon-Nanofiber Electrodes for High-Energy Rechargeable {{Li}}\textendash{{O2}} Batteries},
  author = {Mitchell, Robert R. and Gallant, Betar M. and Thompson, Carl V. and {Shao-Horn}, Yang},
  year = {2011},
  volume = {4},
  pages = {2952--2958},
  issn = {1754-5692},
  doi = {10.1039/c1ee01496j},
  journal = {Energy \& Environmental Science}
}

@article{miyaderaCrystallizationDynamicsOrganolead2015,
  title = {Crystallization {{Dynamics}} of {{Organolead Halide Perovskite}} by {{Real}}-{{Time X}}-Ray {{Diffraction}}},
  author = {Miyadera, Tetsuhiko and Shibata, Yosei and Koganezawa, Tomoyuki and Murakami, Takurou N. and Sugita, Takeshi and Tanigaki, Nobutaka and Chikamatsu, Masayuki},
  year = {2015},
  volume = {15},
  pages = {5630--5634},
  issn = {15306992},
  doi = {10.1021/acs.nanolett.5b02402},
  abstract = {We analyzed the crystallization process of the CH3NH3PbI3 perovskite by observing real-time X-ray diffraction immediately after combining a PbI2 thin film with a CH3NH3I solution. A detailed analysis of the transformation kinetics demonstrated the fractal diffusion of the CH3NH3I solution into the PbI2 film. Moreover, the perovskite crystal was found to be initially oriented based on the PbI2 crystal orientation but to gradually transition to a random orientation. The fluctuating characteristics of the crystallization process of perovskites, such as fractal penetration and orientational transformation, should be controlled to allow the fabrication of high-quality perovskite crystals. The characteristic reaction dynamics observed in this study should assist in establishing reproducible fabrication processes for perovskite solar cells. We analyzed the crystallization process of the CH3NH3PbI3 perovskite by observing real-time X-ray diffraction immediately after combining a PbI2 thin film with a CH3NH3I solution. A detailed analysis of the transformation kinetics demonstrated the fractal diffusion of the CH3NH3I solution into the PbI2 film. Moreover, the perovskite crystal was found to be initially oriented based on the PbI2 crystal orientation but to gradually transition to a random orientation. The fluctuating characteristics of the crystallization process of perovskites, such as fractal penetration and orientational transformation, should be controlled to allow the fabrication of high-quality perovskite crystals. The characteristic reaction dynamics observed in this study should assist in establishing reproducible fabrication processes for perovskite solar cells.},
  journal = {Nano Letters},
  number = {8},
  pmid = {23244231}
}

@article{mizoguchiPolymorphismNaSbO3Structure2004,
  title = {Polymorphism in {{NaSbO3}}: Structure and Bonding in Metal Oxides.},
  author = {Mizoguchi, Hiroshi and Woodward, Patrick M and Byeon, Song-Ho and Parise, John B},
  year = {2004},
  month = mar,
  volume = {126},
  pages = {3175--84},
  issn = {0002-7863},
  doi = {10.1021/ja038365h},
  abstract = {A new polymorph of NaSbO(3) has been synthesized at 10.5 GPa and 1150 degrees C in a uniaxial split sphere anvil type press (USSA-2000) and recovered back to ambient conditions. The high-pressure form of NaSbO(3) adopts an orthorhombically distorted perovskite structure, isostructural with CaTiO(3), GdFeO(3), and NaTaO(3). The space group is Pnma, and the unit cell dimensions are a = 5.43835(6) A, b = 7.66195(8) A, c = 5.38201(5) A. It is a white insulator with an optical band gap of 3.4 eV. This compound represents the first ternary perovskite prepared containing Sb(5+) on the octahedral site. The octahedral tilting distortion in this compound is much larger than expected from ionic radii considerations. The distortion is driven by a second-order Jahn-Teller distortion originating on oxygen that can be traced back to strong Sb-O covalent bonding. A conflict arises between the strong covalent bonding interactions at oxygen that favor a large octahedral tilting distortion and the repulsive Na-O interactions that oppose excessive octahedral tilting. This conflict destabilizes the perovskite topology, thereby stabilizing the ilmenite polymorph under ambient conditions. Analysis of ionic and covalent bonding explains why ASbO(3) and ABiO(3) compositions frequently adopt structures that violate Pauling's rules.},
  file = {/Users/shyue/Zotero/storage/ZZHA8LKY/2004 - Mizoguchi et al. - Journal of the American Chemical Society.pdf},
  journal = {Journal of the American Chemical Society},
  number = {10},
  pmid = {15012147}
}

@article{mizunoNewHighlyIonConductive2005,
  title = {New, {{Highly Ion}}-{{Conductive Crystals Precipitated}} from {{Li2S}}-{{P2S5 Glasses}}},
  author = {Mizuno, F. and Hayashi, a. and Tadanaga, K. and Tatsumisago, M.},
  year = {2005},
  month = apr,
  volume = {17},
  pages = {918--921},
  issn = {0935-9648},
  doi = {10.1002/adma.200401286},
  file = {/Users/shyue/Zotero/storage/XE8B59GY/2005 - Mizuno et al. - Advanced Materials.pdf},
  journal = {Advanced Materials},
  number = {7}
}

@article{mizunoRechargeableLiairBatteries2010,
  title = {Rechargeable {{Li}}-Air Batteries with Carbonate-Based Liqiud Electrolytes},
  author = {Mizuno, Fuminori and Nakanishi, Shinji and Kotani, Yukinari and Yokoishi, Shoji and Iba, Hideki},
  year = {2010},
  volume = {78},
  pages = {403--405},
  file = {/Users/shyue/Zotero/storage/NHPIVE8B/2010 - Mizuno et al. - Denki Kagaku Oyobi Kogyo Butsuri.pdf},
  journal = {Denki Kagaku Oyobi Kogyo Butsuri},
  number = {5}
}

@article{mizushimaLixCoO2TextlessxTextless11980,
  title = {{{LixCoO2}} (0\textbackslash textlessx\textbackslash textless1): {{A New Cathode Material}} for {{Batteries}} of {{High Energy Density}}},
  author = {Mizushima, K. and Jones, P. C. and Wiseman, P. J. and Goodenough, J. B.},
  year = {1980},
  volume = {15},
  pages = {783--789},
  file = {/Users/shyue/Zotero/storage/CQYHTTI4/1980 - Mizushima et al. - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {c}
}

@article{modaressiEtudeSystemeFePO1983,
  title = {Etude {{Du Systeme Fe}}-{{P}}-{{O}} ({{Pour Fe}}/{{P}} ) 1) {{Et D}}'une {{Famille}} : {{Les Oxyphosphates De Fer}}},
  author = {Modaressi, A and Kaell, JC and Malaman, B and Gerardin, R and Gleitzer, C},
  year = {1983},
  volume = {18},
  pages = {101--109},
  file = {/Users/shyue/Zotero/storage/9XLVVRPL/1983 - Modaressi et al. - Mat. Res. Bull.pdf},
  journal = {Mat. Res. Bull.}
}

@article{moFirstPrinciplesStudy2012,
  title = {First {{Principles Study}} of the {{Li10GeP2S12 Lithium Super Ionic Conductor Material}}},
  author = {Mo, Yifei and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2012},
  month = dec,
  volume = {24},
  pages = {15--17},
  issn = {0897-4756},
  doi = {10.1021/cm203303y},
  abstract = {In this paper, we investigate the diffusivity, stability, and electrochemical window of the Li10GeP2S12 (LGPS) lithium super ionic conductor using a variety of first principles techniques. LGPS was recently reported by Kamaya et al. as having the highest conductivity ever achieved among solid lithium electrolytes of 12 mS/cm at room temperature and outstanding electrochemical performance in Li batteries. We find that LGPS is a metastable phase in the calculated phase diagram and that LGPS is not stable against reduction by lithium at low voltage or extraction of Li with decomposition at high voltage. Our calculated lithium grand potential phase diagrams suggest that the observed wide electrochemical window of LGPS could be the result of the formation of passivation layers at the electrode-electrolyte that are nonetheless still high conducting and do not impede Li transport. We also identified the diffusion pathways and calculated the corresponding activation energies and diffusion coefficient using ab initio molecular dynamics simulations. Our simulations show that LGPS is in fact a three-dimensional ion conductor rather than a one-dimensional ion conductor. Our calculated overall activation barrier of 0.21 eV and conductivity of 9 mS/cm at room temperature are in remarkable agreement with the experimental results. In this paper, we investigate the diffusivity, stability, and electrochemical window of the Li10GeP2S12 (LGPS) lithium super ionic conductor using a variety of first principles techniques. LGPS was recently reported by Kamaya et al. as having the highest conductivity ever achieved among solid lithium electrolytes of 12 mS/cm at room temperature and outstanding electrochemical performance in Li batteries. We find that LGPS is a metastable phase in the calculated phase diagram and that LGPS is not stable against reduction by lithium at low voltage or extraction of Li with decomposition at high voltage. Our calculated lithium grand potential phase diagrams suggest that the observed wide electrochemical window of LGPS could be the result of the formation of passivation layers at the electrode-electrolyte that are nonetheless still high conducting and do not impede Li transport. We also identified the diffusion pathways and calculated the corresponding activation energies and diffusion coefficient using ab initio molecular dynamics simulations. Our simulations show that LGPS is in fact a three-dimensional ion conductor rather than a one-dimensional ion conductor. Our calculated overall activation barrier of 0.21 eV and conductivity of 9 mS/cm at room temperature are in remarkable agreement with the experimental results.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/E9TVK2VT/2012 - Mo, Ong, Ceder - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {1}
}

@article{moFirstprinciplesStudyOxygen2011,
  title = {First-Principles Study of the Oxygen Evolution Reaction of Lithium Peroxide in the Lithium-Air Battery},
  author = {Mo, Yifei and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2011},
  month = nov,
  volume = {84},
  pages = {205446},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.205446},
  abstract = {The lithium-air chemistry is an interesting candidate for the next-generation batteries with high specific energy. However, this new battery technology is facing substantial challenges, such as a high overpotential upon charging, poor reversibility, and low power density. Using first-principles calculations, we study the oxygen evolution reaction (OER) on the low-index surfaces of lithium peroxide. The elementary reaction steps and the energy profile of the OER are identified on the low-index surfaces of lithium peroxide. We find that the OER processes are kinetically limited by the high energy barrier for the evolution of oxygen molecules and that the rate of the OER processes is highly dependent on the surface orientation.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/HBB26SQ5/2011 - Mo, Ong, Ceder - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {20}
}

@article{moInsightsDiffusionMechanisms2014,
  title = {Insights into Diffusion Mechanisms in {{P2}} Layered Oxide Materials by First-Principles Calculations},
  author = {Mo, Yifei and Ong, Shyue Ping and Ceder, Gerbrand},
  year = {2014},
  month = aug,
  volume = {26},
  pages = {5208--5214},
  doi = {10.1021/cm501563f},
  abstract = {Significant progress has been made in Na-intercalation compounds for rechargeable Na batteries. P2 NaMO2 layered oxides have been shown to have high capacity, good cyclability, and improved rate capability. In this study, we investigate the diffusion mechanism in P2 NaCoO2 using ab initio molecular dynamics simulations and nudged elastic band calculations. We identify the Na diffusion mechanisms in P2 NaCoO2 at non-dilute Na concentrations and illustrate the strong effect of Na-Na interactions on Na diffusion. Our computational results demonstrate that P2 sodium layered oxides are fast Na ionic conductors over a wide range of Na concentrations and are promising cathode materials with high rate capabilities.},
  copyright = {All rights reserved},
  file = {/Users/shyue/Zotero/storage/WHWM86FV/2014 - Mo, Ong, Ceder - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  number = {18}
}

@article{molendaElectronicElectrochemicalProperties1983,
  title = {Electronic and Electrochemical Properties of {{NaxCoO2}}-y Cathode},
  author = {Molenda, J and Delmas, C. and Hagenmuller, P},
  year = {1983},
  month = dec,
  volume = {9-10},
  pages = {431--435},
  issn = {01672738},
  doi = {10.1016/0167-2738(83)90271-0},
  abstract = {The discharge curve of a Na/liquid electrolyte/Na0.70CoO2-y cell has been studied in relation with the conditions of preparation of the cathode material. It has been shown that the starting open citcuit voltage is a linear function of the electronic carrier concentration. The amount of sodium which can be introduced electrochemically into Na0.70CoO2-y is dependent on the initial concentration of electronic carriers in this phase. The investigation of the electric properties of the cathode material after electrochemical intercalation of sodium shows differences between the transport properties of intercalated cobalt bronze and those of starting material.},
  file = {/Users/shyue/Zotero/storage/Y4CR9KQ9/1983 - Molenda, Delmas, Hagenmuller - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{molendaElectronicLimitationsLithium2005,
  title = {Electronic Limitations of Lithium Diffusibility. {{From}} Layered and Spinel toward Novel Olivine Type Cathode Materials},
  author = {Molenda, J},
  year = {2005},
  month = jun,
  volume = {176},
  pages = {1687--1694},
  issn = {01672738},
  doi = {10.1016/j.ssi.2005.04.018},
  file = {/Users/shyue/Zotero/storage/L23E7QP4/2005 - Molenda - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {electronic model of intercalation,keywords,lithium batteries,phospho-olivine},
  number = {19-22}
}

@article{mollerNoteApproximationTreatment1934,
  title = {Note on an {{Approximation Treatment}} for {{Many}}-{{Electron Systems}}},
  author = {Moller, C and Plesset, M S},
  year = {1934},
  volume = {46},
  pages = {618},
  doi = {10.1103/PhysRev.46.618},
  abstract = {A perturbation theory is developed for treating a system of n electrons in which the \{Hartree-Fock\} solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.},
  journal = {Physical Review}
}

@article{mommaSnS2AnodeRechargeable2001,
  title = {{{SnS2}} Anode for Rechargeable Lithium Battery},
  author = {Momma, Toshiyuki and Shiraishi, Nobuhiro and Yoshizawa, Atsuhito and Osaka, Tetsuya and Gedanken, Aharon and Zhu, Junjie and Sominski, Lena},
  year = {2001},
  volume = {97-98},
  pages = {198--200},
  issn = {03787753},
  doi = {10.1016/S0378-7753(01)00723-6},
  abstract = {SnS2 powder made by sonochemistry was applied and examined for anode material of Li ion battery. The annealed SnS2 at 400??C showed a higher capacity of 600 mAh g-1 than the non-annealed SnS2. The cell with annealed SnS2 anode and LiCoO2 cathode worked well. From the results, SnS2 material was revealed to be one of the candidates of the anode materials for future Li ion batteries. ?? 2001 Elsevier Science B.V.},
  file = {/Users/shyue/Zotero/storage/QMSZE2XY/2001 - Momma et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {Anode,Li ion battery,Li-Sn alloy,Sn,SnS2}
}

@article{mommaVESTAThreedimensionalVisualization2008,
  title = {{{VESTA}}: A Three-Dimensional Visualization System for Electronic and Structural Analysis},
  author = {Momma, Koichi and Izumi, Fujio},
  year = {2008},
  month = jun,
  volume = {41},
  pages = {653--658},
  doi = {10.1107/S0021889808012016},
  file = {/Users/shyue/Zotero/storage/S78MC4RE/2008 - Momma, Izumi - Journal of Applied Crystallography.pdf},
  journal = {Journal of Applied Crystallography},
  number = {3}
}

@article{mongeAtomicLevelStudy2002,
  title = {Atomic {{Level Study}} of {{LiMn2O4}} as {{Electrode}} in {{Lithium Batteries}}},
  author = {Monge, Mar{\'i}a {\'A}ngeles and Amarilla, Jos{\'e} Manuel and {Guti{\'e}rrez-Puebla}, Enrique and Campa, Juan Antonio and Rasines, Isidoro},
  year = {2002},
  month = apr,
  volume = {3},
  pages = {367--370},
  issn = {1439-4235},
  doi = {10.1002/1439-7641(20020415)3:4<367::AID-CPHC367>3.0.CO;2-4},
  file = {/Users/shyue/Zotero/storage/5ZHSCGWS/2002 - Monge et al. - ChemPhysChem.pdf},
  journal = {ChemPhysChem},
  keywords = {crystal growth,electrochemistry,inclusion compounds,solid‐state structures,spinel phases},
  language = {en},
  number = {4}
}

@book{MongoDB,
  title = {{{MongoDB}}},
  publisher = {{MongoDB, Inc.}}
}

@article{monkhorstSpecialPointsBrillouinzone1976,
  title = {Special Points for {{Brillouin}}-Zone Integrations},
  author = {Monkhorst, HJ and Pack, JD},
  year = {1976},
  month = jan,
  volume = {13},
  pages = {5188},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.21.496},
  file = {/Users/shyue/Zotero/storage/4KZ5TLAL/1976 - Monkhorst, Pack - Physical Review B(2).pdf},
  journal = {Physical Review B},
  number = {12}
}

@article{monroeImpactElasticDeformation2005,
  title = {The {{Impact}} of {{Elastic Deformation}} on {{Deposition Kinetics}} at {{Lithium}}/{{Polymer Interfaces}}},
  author = {Monroe, Charles and Newman, John},
  year = {2005},
  volume = {152},
  pages = {A396},
  issn = {00134651},
  doi = {10.1149/1.1850854},
  abstract = {Past theories of electrode stability assume that the surface tension resists the amplification of surface roughness at cathodes and show that instability at lithium/liquid interfaces cannot be prevented by surface forces alone [Electrochim. Acta, 40, 599 (1995)]. This work treats interfacial stability in lithium/polymer systems where the electrolyte is solid. Linear elasticity theory is employed to compute the additional effect of bulk mechanical forces on electrode stability. The lithium and polymer are treated as Hookean elastic materials, characterized by their shear moduli and Poisson's ratios. Two-dimensional displacement distributions that satisfy force balances across a periodically deforming interface are derived; these allow computation of the stress and surface-tension forces. The incorporation of elastic effects into a kinetic model demonstrates regimes of electrolyte mechanical properties where amplification of surface roughness can be inhibited. For a polymer material with Poisson's ratio similar to poly(ethylene oxide), interfacial roughening is mechanically suppressed when the separator shear modulus is about twice that of lithium. \textcopyright{} 2005 The Electrochemical Society. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/39BGFK2Q/2005 - Monroe, Newman - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{monteiroCubicBoronNitride2013,
  title = {Cubic Boron Nitride Competing with Diamond as a Superhard Engineering Material \textendash{} an Overview},
  author = {Monteiro, Sergio Neves and Skury, Ana L{\'u}cia Diegues and {de Azevedo}, M{\'a}rcia Giardinieri and Bobrovnitchii, Guerold Sergueevitch},
  year = {2013},
  month = jan,
  volume = {2},
  pages = {68--74},
  issn = {22387854},
  doi = {10.1016/j.jmrt.2013.03.004},
  abstract = {Since the synthesis of the boron nitride in its cubic crystallographic structure, cBN, a material with exceptionally high hardness and special properties was developed for technical engineering applications. For practical use, cBN is, after diamond, the second known hardest material and is today being increasingly used as cutting and drilling tools in substitution for diamond-based tools owing to superior thermal stability and chemical inertness. In this study, the advances in the use of the cBN competing with diamond as a superhard industrial tooling for petroleum extraction, automobile manufacture and other engineering applications, was reviewed. The properties of both single crystals and polycrystalline cBN in the form of composites and thin films were assessed to characterize the possibilities of a next generation of superhard materials to replace diamond in tool and other technological devices.},
  file = {/Users/shyue/Zotero/storage/PX639WJS/Monteiro et al. - 2013 - Cubic boron nitride competing with diamond as a su.pdf},
  journal = {Journal of Materials Research and Technology},
  language = {en},
  number = {1}
}

@article{monteiroTransportCoefficientsRaman2008,
  title = {Transport Coefficients, {{Raman}} Spectroscopy, and Computer Simulation of Lithium Salt Solutions in an Ionic Liquid.},
  author = {Monteiro, Marcelo J and Bazito, Fernanda F C and Siqueira, Leonardo J A and Ribeiro, Mauro C C and Torresi, Roberto M},
  year = {2008},
  volume = {112},
  pages = {2102--9},
  issn = {1520-6106},
  doi = {10.1021/jp077026y},
  abstract = {Lithium salt solutions of Li(CF3SO2)2N, LiTFSI, in a room-temperature ionic liquid (RTIL), 1-butyl-2,3-dimethyl-imidazolium cation, BMMI, and the (CF3SO2)2N(-), bis(trifluoromethanesulfonyl)imide anion, [BMMI][TFSI], were prepared in different concentrations. Thermal properties, density, viscosity, ionic conductivity, and self-diffusion coefficients were determined at different temperatures for pure [BMMI][TFSI] and the lithium solutions. Raman spectroscopy measurements and computer simulations were also carried out in order to understand the microscopic origin of the observed changes in transport coefficients. Slopes of Walden plots for conductivity and fluidity, and the ratio between the actual conductivity and the Nernst-Einstein estimate for conductivity, decrease with increasing LiTFSI content. All of these studies indicated the formation of aggregates of different chemical nature, as it is corroborated by the Raman spectra. In addition, molecular dynamics (MD) simulations showed that the coordination of Li+ by oxygen atoms of TFSI anions changes with Li+ concentration producing a remarkable change of the RTIL structure with a concomitant reduction of diffusion coefficients of all species in the solutions.},
  file = {/Users/shyue/Zotero/storage/UJWXLQAU/2008 - Monteiro et al. - Journal of Physical Chemistry B.pdf},
  journal = {Journal of Physical Chemistry B},
  number = {7},
  pmid = {18220384}
}

@article{moonElectronicStructureEmission2018,
  title = {Electronic Structure and Emission Process of Excited Charge Transfer States in Solids},
  author = {Moon, Chang Ki and Huh, Jin Suk and Kim, Jae Min and Kim, Jang Joo},
  year = {2018},
  issn = {15205002},
  doi = {10.1021/acs.chemmater.8b02011},
  abstract = {Excited charge-transfer complexes, or exciplexes, have attracted significant attention due to their potential applications to improving the performance of organic light-emitting diodes (OLEDs) and organic photovoltaic cells (OPVs). In solid states, exciplexes exhibit extraordinary characteristics, including broad emission spectra, multiexponential photoluminescence (PL) decay curves, and spectral red shifts as time delays in transient PL. Here, we present experimental and theoretical evidence that all of the emission characteristics of solid-state exciplexes originate from differences in their dimer configurations, which have different charge transfer rates, emission energies, singlet\textendash triplet energy gaps, kinetic rate constants, and emitting dipole orientations. This conclusion is based on experimental observations, quantum chemical calculations, and molecular dynamics simulations. These results enabled us to develop a model of the electronic structure of an exciplex in a solid-state medium. This comprehensive model accommodates all of the characteristics of the exciplex and can be used to further our understanding of OLEDs and OPVs.},
  file = {/Users/shyue/Zotero/storage/29QH7WJT/2018 - Moon et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{mooreNatrophiliteNaMnPO41972,
  title = {Natrophilite, {{NaMn}}({{PO4}}), Has {{Ordered Cations}}},
  author = {Moore, P. B.},
  year = {1972},
  volume = {57},
  pages = {1333},
  issn = {0003-004X},
  journal = {AMERICAN MINERALOGIST},
  number = {9-10}
}

@article{moorhead-rosenbergElectronicElectrochemicalProperties2015,
  title = {Electronic and {{Electrochemical Properties}} of {{Li}} 1\textendash{} x {{Mn}} 1.5 {{Ni}} 0.5 {{O}} 4 {{Spinel Cathodes As}} a {{Function}} of {{Lithium Content}} and {{Cation Ordering}}},
  author = {{Moorhead-Rosenberg}, Zachary and Huq, Ashfia and Goodenough, John B. and Manthiram, Arumugam},
  year = {2015},
  month = oct,
  volume = {27},
  pages = {6934--6945},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01356},
  file = {/Users/shyue/Zotero/storage/CZVXEG2E/2015 - Moorhead-Rosenberg et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {20}
}

@article{moralesElectrochemicalStudiesLithium1996,
  title = {Electrochemical Studies of Lithium and Sodium Intercalation in {{MoSe2}}},
  author = {Morales, J and Santos, J and Tirado, J L},
  year = {1996},
  month = jan,
  volume = {83},
  pages = {57--64},
  issn = {01672738},
  doi = {10.1016/0167-2738(95)00234-0},
  abstract = {PURPOSE: The feasibility of a practical solid-state technology for low photon flux imaging applications was investigated. The technology is based on an amorphous selenium photoreceptor with a voltage-controlled avalanche multiplication gain. If this photoreceptor can provide sufficient internal gain, it will be useful for an extensive range of diagnostic imaging systems. METHODS: The avalanche photoreceptor under investigation is referred to as HARP-DRL. This is a novel concept in which a high-gain avalanche rushing photoconductor (HARP) is integrated with a distributed resistance layer (DRL) and sandwiched between two electrodes. The avalanche gain and leakage current characteristics of this photoreceptor were measured. RESULTS: HARP-DRL has been found to sustain very high electric field strengths without electrical breakdown. It has shown avalanche multiplication gains as high as 10(4) and a very low leakage current (\textbackslash textless or = 20 pA/mm2). CONCLUSIONS: This is the first experimental demonstration of a solid-state amorphous photoreceptor which provides sufficient internal avalanche gain for photon counting and photon starved imaging applications.},
  file = {/Users/shyue/Zotero/storage/HNZRL29Z/1996 - Morales, Santos, Tirado - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {intercalation,lithium battery,molybdenum},
  number = {1-2},
  pmid = {20964217}
}

@article{morcretteWayOptimizationLi3Fe22002,
  title = {On the Way to the Optimization of {{Li3Fe2}}({{PO4}})3 Positive Electrode Materials},
  author = {Morcrette, M and Wurm, C and Masquelier, C},
  year = {2002},
  volume = {239-246},
  pages = {2002},
  abstract = {The electrochemical performances of the two polymorphs of Li3Fe2(PO4)3 are reported. We show that reversible capacities as high as 110 mA h g-1 at C/20 regime with an excellent capacity retention are obtained by playing with particle sizes and surface. Tailored made particles were done chemically, by developing a new low temperature synthetic route. In contrast, the modification of the particle surface was achieved by ball-milling of carbon/Li3Fe2(PO4)3 mixtures, confirming again the positive attribute of such process regarding the electrochemical performances of transition metal phosphates.},
  file = {/Users/shyue/Zotero/storage/Y2ZI69DB/2004 - Cai et al. - Angewandte Chemie (International ed. in English).pdf},
  journal = {Solid State Sciences},
  number = {2}
}

@article{moreauStructureStabilitySodium2010,
  title = {Structure and {{Stability}} of {{Sodium Intercalated Phases}} in {{Olivine FePO}} 4},
  author = {Moreau, P. and Guyomard, D. and Gaubicher, J. and Boucher, F.},
  year = {2010},
  month = jul,
  volume = {22},
  pages = {4126--4128},
  issn = {0897-4756},
  doi = {10.1021/cm101377h},
  file = {/Users/shyue/Zotero/storage/HWS5HGCE/2010 - Moreau et al. - Chemistry of Materials(2).pdf;/Users/shyue/Zotero/storage/HZMV2M7J/2010 - Moreau et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {14}
}

@article{morettiAppraisalEndmemberEnergy1998,
  title = {An {{Appraisal}} of {{Endmember Energy}} and {{Mixing Properties}} of {{Rare Earth Garnets}}},
  author = {Moretti, R. and Ottonello, G.},
  year = {1998},
  volume = {62},
  pages = {1147--1173},
  issn = {00167037},
  doi = {10.1016/S0016-7037(98)00033-7},
  abstract = {The thermodynamic properties of rare earth aluminum (REE3Al5O12), iron (REE3Fe5O12), and gallium (REE3Ga5O12) garnets are assessed by means of critical evaluation of the existing experimental data and thermodynamic treatment of their vibrational, static and volumetric properties. The mixing properties of the various REE garnet components are calculated from these endmember thermodynamic data and the interionic static potential model developed earlier for major silicate garnet components. These results permit evaluation of the solubility behavior for REE in natural phases. The results suggest that the mixing of REE garnet components at trace level (i.e., below about 102 ppm) with major silicate garnet components is virtually ideal, but strong positive deviations, associated with generalized polyhedral distortion of the host phase at higher concentration level of the solute, prevent bulk REE solubility from exceeding a few hundreds ppm. The computed rare earth element fractionations between garnet and supercritical fluid at various P, T conditions put in evidence the main control operated by the intrinsic energy properties of REE-garnet end members in determining the light REE/heavy REE (LREE/HREE) fractionation observed in natural garnet specimens.},
  file = {/Users/shyue/Zotero/storage/44C37XQS/1998 - Moretti, Ottonello - Geochimica et Cosmochimica Acta.pdf},
  journal = {Geochimica et Cosmochimica Acta},
  number = {7}
}

@incollection{morganDataminingMaterialsDevelopment2005,
  title = {Datamining in {{Materials Development}}},
  booktitle = {Handbook of {{Materials Modeling}}},
  author = {Morgan, Dane and Ceder, Gerbrand},
  editor = {Yip, S.},
  year = {2005},
  pages = {395--421},
  publisher = {{Springer}},
  file = {/Users/shyue/Zotero/storage/935B5997/2005 - Morgan, Ceder - Handbook of Materials Modeling.pdf}
}

@article{morganExperimentalComputationalStudy2002,
  title = {Experimental and {{Computational Study}} of the {{Structure}} and {{Electrochemical Properties}} of {{LixM2}}({{PO4}})3 {{Compounds}} with the {{Monoclinic}} and {{Rhombohedral Structure}}},
  author = {Morgan, D. and Ceder, Gerbrand and {Sa\"idi} and Barker, J. and Swoyer, J. and Huang, H. and Adamson, G. and Sa{\i}di, MY and Swoyer, J. and Huang, H. and Adamson, G.},
  year = {2002},
  month = oct,
  volume = {14},
  pages = {4684--4693},
  issn = {1089-5639},
  doi = {10.1021/cm020348o},
  abstract = {The molecular structure of methyl methanethiosulfonate, CH3SO2SCH3, has been determined in the gas phase from electron-diffraction data supplemented by ab initio (HF, MP2) and density functional theory (DFT) calculations using 6-31G(d), 6-311++G(d,p), and 6-311G(3df,3pd) basis sets. Both experimental and theoretical data indicate that although both anti and gauche conformers are possible by rotating about the S-S bond, the preferred conformation is gauche. The barrier to internal rotation in the CSSC skeleton has been calculated using the RHF/6-31G(d), MP2/6-31G(d), and B3LYP/6-31G(d) methods as well as MP2 with a 6-31G(3df) basis set on sulfur and 6-31G(d) on C, H, and O. A 6-fold decomposition of the rotational barrier has been performed in terms of a Fourier-type expansion, enabling us to analyze the nature of the potential function, showing that the coefficients V1 and V2 are the dominant terms; V1 is associated with nonbonding interactions, and V2 is associated with hyperconjugative interactions. A natural bond orbital analysis showed that the lone pair \textendash\textbackslash textgreater sigma* hyperconjugative interactions favor the gauche conformation. Furthermore, the infrared spectra for the liquid and solid phases and the Raman spectrum for the liquid have been recorded, and the observed bands have been assigned to the vibrational normal modes. The experimental vibrational data, along with calculated theoretical force constants, were used to define a scaled quantum mechanical force field for the target system that enabled us to estimate the measured frequencies with a final root-mean-square deviation of 6 cm-1.},
  file = {/Users/shyue/Zotero/storage/B4D3WG7F/2002 - Morgan et al. - Chemistry of Materials.pdf;/Users/shyue/Zotero/storage/NBVYKHRR/2002 - Morgan et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials},
  keywords = {Chemistry,Computer Simulation,Electrons,Fourier Analysis,Gases,Infrared,Infrared: methods,Methyl Methanesulfonate,Methyl Methanesulfonate: analogs \& derivatives,Methyl Methanesulfonate: chemistry,Models,Molecular Conformation,NASICON,phosphates,Physical,Physical: methods,Raman,Raman: methods,Software,Spectrophotometry,Spectrum Analysis,Statistical,Temperature,Theoretical,Thermodynamics},
  number = {39}
}

@article{morganFirstprinciplesStudyMagnetism2003,
  title = {First-Principles Study of Magnetism in Spinel {{MnO}}\_2},
  author = {Morgan, Dane and Wang, Billie and Ceder, Gerbrand and {Van de Walle}, Axel},
  year = {2003},
  volume = {67},
  pages = {1--6},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.67.134404},
  file = {/Users/shyue/Zotero/storage/GM56Y4G5/2003 - Morgan et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {13}
}

@article{morganHighthroughputDataMining2005,
  title = {High-Throughput and Data Mining with Ab Initio Methods},
  author = {Morgan, Dane and Ceder, Gerbrand and Curtarolo, Stefano},
  year = {2005},
  month = jan,
  volume = {16},
  pages = {296--301},
  issn = {0957-0233},
  doi = {10.1088/0957-0233/16/1/039},
  file = {/Users/shyue/Zotero/storage/Z43MHTRA/2005 - Morgan, Ceder, Curtarolo - Measurement Science and Technology.pdf},
  journal = {Measurement Science and Technology},
  keywords = {ab initio computation,article are in colour,data mining,high throughput,only in the electronic,some figures in this,version},
  number = {1}
}

@article{morganLatticegeometryEffectsGarnet2017,
  title = {Lattice-Geometry Effects in Garnet Solid Electrolytes: A Lattice-Gas {{Monte Carlo}} Simulation Study},
  author = {Morgan, Benjamin J},
  year = {2017},
  month = nov,
  volume = {4},
  pages = {170824},
  issn = {2054-5703},
  doi = {10.1098/rsos.170824},
  file = {/Users/shyue/Zotero/storage/EG3PH3DF/2017 - Morgan - Royal Society Open Science.pdf},
  journal = {Royal Society Open Science},
  keywords = {chemical physics,computational chemistry,physics,solid state},
  number = {11}
}

@book{morganLiConductivityLi2004,
  title = {Li {{Conductivity}} in {{Li}}[Sub x]{{MPO}}[Sub 4] ({{M}} = {{Mn}}, {{Fe}}, {{Co}}, {{Ni}}) {{Olivine Materials}}},
  author = {Morgan, D. and {Van der Ven}, A. and Ceder, Gerbrand},
  year = {2004},
  volume = {7},
  doi = {10.1149/1.1633511},
  abstract = {Materials with the olivine LixMPO4 structure form an important class of rechargeable battery cathodes. Using first-principles methods, activation barriers to Li ion motion are calculated and an estimate for Li diffusion constants, in the absence of electrical conductivity constraints, is made. Materials with M = Mn, Fe, Co, Ni are considered. Li diffuses through one-dimensional channels with high energy barriers to cross between the channels. Without electrical conductivity limitations the intrinsic Li diffusivity is high.},
  file = {/Users/shyue/Zotero/storage/VVXTKK8H/2004 - Morgan, Van der Ven, Ceder - Electrochemical and Solid-State Letters.pdf}
}

@article{morganLiConductivityLixMPO42004,
  title = {Li {{Conductivity}} in {{LixMPO4}} ({{M}} = {{Mn}}, {{Fe}}, {{Co}}, {{Ni}}) {{Olivine Materials}}},
  author = {Morgan, D. and {Van der Ven}, A. and Ceder, G.},
  year = {2004},
  volume = {7},
  pages = {A30},
  issn = {10990062},
  doi = {10.1149/1.1633511},
  abstract = {Materials with the olivine LixMPO4 structure form an important class of rechargeable battery cathodes. Using first-principles methods, activation barriers to Li ion motion are calculated and an estimate for Li diffusion constants, in the absence of electrical conductivity constraints, is made. Materials with M = Mn, Fe, Co, Ni are considered. Li diffuses through one-dimensional channels with high energy barriers to cross between the channels. Without electrical conductivity limitations the intrinsic Li diffusivity is high.},
  journal = {Electrochemical and Solid-State Letters},
  number = {2}
}

@article{moriartyFirstprinciplesInteratomicPotentials1997,
  title = {First-Principles Interatomic Potentials for Transition-Metal Aluminides: {{Theory}} and Trends across the 3 d Series},
  author = {Moriarty, John A and Widom, Mike},
  year = {1997},
  volume = {56},
  pages = {7905},
  journal = {Physical Review B},
  number = {13}
}

@article{moriartyQuantumbasedAtomisticSimulation2002,
  title = {Quantum-Based Atomistic Simulation of Materials Properties in Transition Metals},
  author = {Moriarty, John A and Belak, James F and Rudd, Robert E and S{\"o}derlind, Per and Streitz, Frederick H and Yang, Lin H},
  year = {2002},
  month = mar,
  volume = {14},
  pages = {2825--2857},
  journal = {Journal Of Physics-Condensed Matter},
  number = {11}
}

@article{moriartyQuantumMechanicalInteratomicPotentials2012,
  title = {Quantum-{{Mechanical Interatomic Potentials}} with {{Electron Temperature}} for {{Strong}}-{{Coupling Transition Metals}}},
  author = {Moriarty, John A and Hood, Randolph Q and Yang, Lin H},
  year = {2012},
  month = jan,
  volume = {108},
  pages = {36401},
  journal = {Physical Review Letters},
  number = {3}
}

@article{moriartyRobustQuantumbasedInteratomic2011,
  title = {Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals},
  author = {Moriarty, John A and Benedict, Lorin X and Glosli, James N and Hood, Randolph Q and Orlikowski, Daniel A and Patel, Mehul V and S{\"o}derlind, Per and Streitz, Frederick H and Tang, Meijie and Yang, Lin H},
  year = {2011},
  month = mar,
  volume = {21},
  pages = {563--573},
  journal = {Journal of Materials Research},
  number = {03}
}

@article{moriDirectObservationFast2015,
  title = {Direct {{Observation}} of {{Fast Lithium}}-{{Ion Diffusion}} in a {{Superionic Conductor}}: \textbackslash textlessmath Display="inline"\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmsub\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmi\textbackslash{{textgreaterLi}}\textbackslash textless/Mi\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmn\textbackslash textgreater7\textbackslash textless/Mn\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textless/Msub\textbackslash textgreater \textbackslash textlessmsub\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmi Mathvariant="normal"\textbackslash{{textgreaterP}}\textbackslash textless/Mi\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater \textbackslash textlessmrow\textbackslash textgreater \textbackslash textlessmn\textbackslash textgreater3\textbackslash textless/Mn\textbackslash textgreater \textbackslash textless/Mrow\textbackslash textgreater},
  author = {Mori, Kazuhiro and Enjuji, Keigo and Murata, Shun and Shibata, Kaoru and Kawakita, Yukinobu and Yonemura, Masao and Onodera, Yohei and Fukunaga, Toshiharu},
  year = {2015},
  volume = {4},
  pages = {054008},
  issn = {2331-7019},
  doi = {10.1103/PhysRevApplied.4.054008},
  file = {/Users/shyue/Zotero/storage/9V46VLMD/2015 - Mori et al. - Physical Review Applied.pdf},
  journal = {Physical Review Applied},
  number = {5}
}

@article{moringCrystalStructureNaMnPO41986,
  title = {The Crystal Structure of {{NaMnPO4}}},
  author = {Moring, J and Kostiner, E.},
  year = {1986},
  month = mar,
  volume = {61},
  pages = {379--383},
  issn = {00224596},
  doi = {10.1016/0022-4596(86)90046-0},
  abstract = {NaMnPO4 crystallizes in the space group Pmnb with a = 6.9041(1), B = 9.0882(1), and c = 5.1134(1)\textbackslash AA. For Z = 4 the calculated density is 3.580 g/cm3 (V = 320.84\textbackslash AA3). Refinement (R = 0.044, Rw = 0.045) was carried out on hydrothermally grown crystals. NaMnPO4 is isostructural to Na(Fe,Zn)PO4 and the mineral maricite.},
  file = {/Users/shyue/Zotero/storage/XI7MSXL2/1986 - Moring, Kostiner - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {3}
}

@article{moriStructuralOriginMassive2017,
  title = {Structural Origin of Massive Improvement in {{Li}}-Ion Conductivity on Transition from ({{Li2S}})5({{GeS2}})({{P2S5}}) Glass to {{Li10GeP2S12}} Crystal},
  author = {Mori, Kazuhiro and Kasai, Takuya and Iwase, Kenji and Fujisaki, Fumika and Onodera, Yohei and Fukunaga, Toshiharu},
  year = {2017},
  volume = {301},
  pages = {163--169},
  issn = {01672738},
  doi = {10.1016/j.ssi.2017.01.023},
  abstract = {We carried out synchrotron X-ray diffraction and time-of-flight neutron diffraction experiments for a lithium-ion conductor, (Li2S)5(GeS2)(P2S5) glass, prepared by mechanical alloying. The three-dimensional structure and the conduction pathways of Li ions in (Li2S)5(GeS2)(P2S5) glass were visualized by combining reverse Monte Carlo (RMC) modeling and the bond valence sum (BVS) approach. The electrochemical properties were characterized; the material demonstrated an electrical conductivity, {$\sigma$}300K, of 1.5\texttimes 10-5S/cm at 300K and an activation energy, Ea, of 55kJ/mol. In addition, it was found that the most advanced lithium-ion conductor, Li10GeP2S12 crystal ({$\sigma$}300K=1.2\texttimes 10-2S/cm and Ea=24kJ/mol), could be obtained by aging the (Li2S)5(GeS2)(P2S5) glass at 803K. By comparing the conduction pathways of Li ions in (Li2S)5(GeS2)(P2S5) glass with those in Li10GeP2S12 crystal, we found that |{$\Delta$}V(Li)|max, the maximum BV mismatch value for Li ions, for (Li2S)5(GeS2)(P2S5) glass (|{$\Delta$}V(Li)|max=0.13) was significantly larger than that for Li10GeP2S12 crystal (|{$\Delta$}V(Li)|max=0.03). This indicates that the potential barrier, Ea, for Li ions moving along the conduction pathways lowers on the transition from (Li2S)5(GeS2)(P2S5) glass to Li10GeP2S12 crystal. Here, we propose that the lowering of the |{$\Delta$}V(Li)|max is the reason for the structural origin of the massive improvement in {$\sigma$}300K and Ea during the glass-to-crystal transition.},
  file = {/Users/shyue/Zotero/storage/YMP4FCTP/2017 - Mori et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Amorphous structure,lithium-ion conductor,Lithium-ion conductor,RMC modeling}
}

@article{morozovCrystalStructureLuminescent2014,
  title = {Crystal {{Structure}} and {{Luminescent Properties}} of {{R2}}-{{xEux}}({{MoO4}})3 ({{R}}={{Gd}}, {{Sm}}) {{Red Phosphors}}},
  author = {Morozov, Vladimir A and Raskina, Maria V and Lazoryak, Bogdan I and Meert, Katrien W and Korthout, Katleen and Smet, Philippe F and Poelman, Dirk and Gauquelin, Nicolas and Verbeeck, Johan and Abakumov, Artem and Hadermann, Joke},
  year = {2014},
  month = nov,
  volume = {3},
  pages = {141127110801001},
  issn = {0897-4756},
  doi = {10.1021/cm503720s},
  file = {/Users/shyue/Zotero/storage/T5DNMLID/2014 - Morozov et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{morozovKEuMoO4Polymorphism2015,
  title = {{{KEu}}({{MoO4}})2: {{Polymorphism}}, {{Structures}} and {{Luminescent Properties}}},
  author = {a. Morozov, Vladimir and Arakcheeva, Alla V. and Pattison, Philip and Meert, Katrien W. and Smet, Philippe F. and Poelman, Dirk and Gauquelin, Nicolas and Verbeeck, Johan and Abakumov, Artem and Hadermann, Joke},
  year = {2015},
  volume = {4},
  pages = {150729104931005},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01622},
  file = {/Users/shyue/Zotero/storage/LBDIW4PQ/2015 - Morozov et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{morrisEnergeticsHydrogenLithium2011,
  title = {Energetics of Hydrogen/Lithium Complexes in Silicon Analyzed Using the {{Maxwell}} Construction},
  author = {Morris, Andrew and Grey, C. and Needs, R. and Pickard, Chris},
  year = {2011},
  month = dec,
  volume = {84},
  pages = {1--5},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.84.224106},
  abstract = {We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and convex hull diagrams is introduced, which gives a graphical representation of the relative stabilities of point defects in a crystal and enables visualization of the changes in stability when the chemical potentials are altered. We have used this approach to study lithium and hydrogen impurities in silicon, which models aspects of the anode material in the recently suggested lithium-ion batteries. We show that hydrogen may play a role in these anodes, finding that hydrogen atoms bind to three-atom lithium clusters in silicon, forming stable \{H,3Li\} and \{2H,3Li\} complexes, while the \{H,2Li\} complex is almost stable.},
  file = {/Users/shyue/Zotero/storage/BR9CTVF7/2011 - Morris et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{mortemarddeboisseStructuralElectrochemicalCharacterizations2013,
  title = {Structural and {{Electrochemical Characterizations}} of {{P2}} and {{New O3}}-{{NaxMn1}}-{{yFeyO2 Phases Prepared}} by {{Auto}}-{{Combustion Synthesis}} for {{Na}}-{{Ion Batteries}}},
  author = {{Mortemard de Boisse}, B. and Carlier, D. and Guignard, M. and Delmas, C.},
  year = {2013},
  month = jan,
  volume = {160},
  pages = {A569--A574},
  issn = {0013-4651},
  doi = {10.1149/2.032304jes},
  abstract = {Using auto-combustion synthesis route followed by a 1000{$\smwhtcircle$}C heat-treatment, we succeeded to prepare four Nax(Mn,Fe)O2 phases: P2-Na0.67Mn2/3Fe1/3O2, P2-Na0.71Mn1/2Fe1/2O2, and new Na-deficient O3-Na0.82Mn1/3Fe2/3O2 and O3-Na{$\sim$}0.8Mn1/2Fe1/2O2 phases. We studied their structures by X-ray Diffraction and their electrochemical properties as positive electrode in Na-cells that were reversibly charged and discharged in the 1.5 and 3.8 V range vs. Na+/Na, leading to discharge capacities between 135 and 155 mAh.g-1. The shapes of the cycling curves are discussed together with the stacking of the phases and the redox processes involved in the Na intercalation/deintercalation reaction. In some cases the Fe(IV) state is clearly reached.},
  file = {/Users/shyue/Zotero/storage/X6UVBSAX/2013 - Mortemard de Boisse et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {4}
}

@article{mosconiFirstPrinciplesInvestigation2014,
  title = {First {{Principles Investigation}} of the {{TiO}} 2 /{{Organohalide Perovskites Interface}}: {{The Role}} of {{Interfacial Chlorine}}},
  author = {Mosconi, Edoardo and Ronca, Enrico and De Angelis, Filippo},
  year = {2014},
  volume = {5},
  pages = {2619--2625},
  issn = {1948-7185},
  doi = {10.1021/jz501127k},
  abstract = {We investigate the prototypical interface between organohalide perovskites and TiO2 by first-principles electronic structure calculations. The investigated heterointerface is representative of conventional dye-sensitized solar cells based on a mesoporous TiO2 scaffold and of flat devices in which a compact TiO2 film is used as electron selective layer. We find that the MAPbI3 and MAPbI3?xClx perovskites tend to grow in (110)-oriented films on TiO2, due to the better structural matching between rows of adjacent perovskite surface halides and TiO2 undercoordinated titanium atoms. Interfacial chlorine atoms further stabilize the (110) surface, due to an enhanced binding energy. We find that the stronger interaction of MAPbI3?xClx with TiO2 modifies the interface electronic structure, leading to a stronger interfacial coupling and to a slight TiO2 conduction band energy upshift. Our modeling study may constitute the basis for a further exploitation of perovskite solar cells. We investigate the prototypical interface between organohalide perovskites and TiO2 by first-principles electronic structure calculations. The investigated heterointerface is representative of conventional dye-sensitized solar cells based on a mesoporous TiO2 scaffold and of flat devices in which a compact TiO2 film is used as electron selective layer. We find that the MAPbI3 and MAPbI3?xClx perovskites tend to grow in (110)-oriented films on TiO2, due to the better structural matching between rows of adjacent perovskite surface halides and TiO2 undercoordinated titanium atoms. Interfacial chlorine atoms further stabilize the (110) surface, due to an enhanced binding energy. We find that the stronger interaction of MAPbI3?xClx with TiO2 modifies the interface electronic structure, leading to a stronger interfacial coupling and to a slight TiO2 conduction band energy upshift. Our modeling study may constitute the basis for a further exploitation of perovskite solar cells.},
  file = {/Users/shyue/Zotero/storage/QCE53F3Y/2014 - Mosconi, Ronca, De Angelis - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters}
}

@article{mosconiFirstPrinciplesModeling2013,
  title = {First {{Principles Modeling}} of {{Mixed Halde Organometal Perovskites}} for {{Photovoltaic Applications}}},
  author = {Mosconi, Edoardo and Amat, Anna and Nazeeruddin, Mohammad K and Gr{\"a}tzel, Michael and Angelis, Filippo De},
  year = {2013},
  pages = {1--11},
  issn = {1932-7447},
  doi = {10.1021/jp4048659},
  file = {/Users/shyue/Zotero/storage/7H5V8E97/2013 - Mosconi et al. - Journal of Physical Chemistry C.pdf},
  journal = {The Journal of Physical Chemistry}
}

@article{mosconiInitioMolecularDynamics2015,
  title = {Ab {{Initio Molecular Dynamics Simulations}} of {{Methylammonium Lead Iodide Perovskite Degradation}} by {{Water}}},
  author = {Mosconi, Edoardo and Azpiroz, Jon M. and De Angelis, Filippo},
  year = {2015},
  month = jul,
  volume = {27},
  pages = {4885--4892},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.5b01991},
  file = {/Users/shyue/Zotero/storage/FEQCCFM4/2015 - Mosconi, Azpiroz, De Angelis - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {13}
}

@article{mosesHybridFunctionalInvestigations2011,
  title = {Hybrid Functional Investigations of Band Gaps and Band Alignments for {{AlN}}, {{GaN}}, {{InN}}, and {{InGaN}}.},
  author = {Moses, Poul Georg and Miao, Maosheng and Yan, Qimin and {Van de Walle}, Chris G},
  year = {2011},
  month = feb,
  volume = {134},
  pages = {084703},
  issn = {1089-7690},
  doi = {10.1063/1.3548872},
  abstract = {Band gaps and band alignments for AlN, GaN, InN, and InGaN alloys are investigated using density functional theory with the with the Heyd-Scuseria-Ernzerhof \{HSE06 [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 134, 8207 (2003); 124, 219906 (2006)]\} XC functional. The band gap of InGaN alloys as a function of In content is calculated and a strong bowing at low In content is found, described by bowing parameters 2.29 eV at 6.25\% and 1.79 eV at 12.5\%, indicating the band gap cannot be described by a single composition-independent bowing parameter. Valence-band maxima (VBM) and conduction-band minima (CBM) are aligned by combining bulk calculations with surface calculations for nonpolar surfaces. The influence of surface termination [(1100) m-plane or (1120) a-plane] is thoroughly investigated. We find that for the relaxed surfaces of the binary nitrides the difference in electron affinities between m- and a-plane is less than 0.1 eV. The absolute electron affinities are found to strongly depend on the choice of XC functional. However, we find that relative alignments are less sensitive to the choice of XC functional. In particular, we find that relative alignments may be calculated based on Perdew-Becke-Ernzerhof [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 134, 3865 (1996)] surface calculations with the HSE06 lattice parameters. For InGaN we find that the VBM is a linear function of In content and that the majority of the band-gap bowing is located in the CBM. Based on the calculated electron affinities we predict that InGaN will be suited for water splitting up to 50\% In content.},
  file = {/Users/shyue/Zotero/storage/DFD4UQI2/2011 - Moses et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  number = {8},
  pmid = {21361552}
}

@article{moshurchakComparativeStudiesThree2007,
  title = {Comparative Studies of Three Redox Shuttle Molecule Classes for Overcharge Protection of {{LiFePO4}}-Based {{Li}}-Ion Cells},
  author = {Moshurchak, L and Buhrmester, C and Wang, R and Dahn, J},
  year = {2007},
  month = mar,
  volume = {52},
  pages = {3779--3784},
  issn = {00134686},
  doi = {10.1016/j.electacta.2006.10.068},
  file = {/Users/shyue/Zotero/storage/LBEMYGYX/2007 - Moshurchak et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {coin cell,cyclic voltammetry,lithium-ion battery,overcharge protection,redox shuttle},
  number = {11}
}

@article{mottaChargeCarrierMobility2015,
  title = {Charge Carrier Mobility in Hybrid Halide Perovskites},
  author = {Motta, Carlo and {El-Mellouhi}, Fedwa and Sanvito, Stefano},
  year = {2015},
  month = aug,
  volume = {5},
  pages = {12746},
  issn = {2045-2322},
  doi = {10.1038/srep12746},
  abstract = {The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5-10 cm(2)V(-1)s(-1) and that for holes within 1-5 cm(2)V(-1)s(-1), where the variations depend on the crystal structure investigated and the level of doping. Such results, in good agreement with recent experiments, set the relaxation time to about 1 ps, which is the time-scale for the molecular rotation at room temperature. For the room temperature tetragonal phase we explore two possible orientations of the organic cations and find that the mobility has a significant asymmetry depending on the direction of the current with respect to the molecular axis. This is due mostly to the way the PbI3 octahedral symmetry is broken. Interestingly we find that substituting I with Cl has minor effects on the mobilities. Our analysis suggests that the carrier mobility is probably not a key factor in determining the high solar-harvesting efficiency of this class of materials.},
  file = {/Users/shyue/Zotero/storage/TGGCW8G9/2015 - Motta, El-Mellouhi, Sanvito - Scientific Reports.pdf},
  journal = {Scientific Reports},
  pmid = {26235910}
}

@article{mouhatNecessarySufficientElastic2014,
  title = {Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems},
  author = {Mouhat, F{\'e}lix and Coudert, Fran{\c c}ois-Xavier},
  year = {2014},
  month = dec,
  volume = {90},
  pages = {224104},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.90.224104},
  file = {/Users/shyue/Zotero/storage/HPAYQK87/2014 - Mouhat, Coudert - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {22}
}

@article{mounetTwodimensionalMaterialsHighthroughput2018,
  title = {Two-Dimensional Materials from High-Throughput Computational Exfoliation of Experimentally Known Compounds},
  author = {Mounet, Nicolas and Gibertini, Marco and Schwaller, Philippe and Campi, Davide and Merkys, Andrius and Marrazzo, Antimo and Sohier, Thibault and Castelli, Ivano Eligio and Cepellotti, Andrea and Pizzi, Giovanni and Marzari, Nicola},
  year = {2018},
  month = feb,
  issn = {1748-3387},
  doi = {10.1038/s41565-017-0035-5},
  abstract = {We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered according to robust geometric and bonding criteria. High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1844 compounds that are either easily or potentially exfoliable, including all that are commonly exfoliated experimentally. In particular, the subset of 1053 easily exfoliable cases \$-\$layered materials held together mostly by dispersion interactions and with binding energies in the range of few tens of meV\$\textbackslash backslashcdot\$\$\textbackslash backslash\$AA\$\^\{-2\}-\$ contains several hundreds of entries with few atoms per primitive cell (273 with less than 6 atoms, 606 with less than 12), revealing a wealth of new structural prototypes, simple ternary compounds, and a large portfolio to search for optimal electronic, optical, magnetic, topological, or chemical properties.},
  file = {/Users/shyue/Zotero/storage/NEWIXBLE/2018 - Mounet et al. - Nature Nanotechnology.pdf},
  journal = {Nature Nanotechnology}
}

@article{moutaConcentrationChargeCarriers2014,
  title = {Concentration of {{Charge Carriers}}, {{Migration}}, and {{Stability}} in {{Li}} 3 {{OCl Solid Electrolytes}}},
  author = {Mouta, Rodolpho and Melo, Maria {\'A}guida B and Diniz, Eduardo M and Paschoal, Carlos William A},
  year = {2014},
  month = dec,
  pages = {141209140610007},
  issn = {0897-4756},
  doi = {10.1021/cm503717e},
  file = {/Users/shyue/Zotero/storage/YWZGY6CX/2014 - Mouta et al. - Chemistry of Materials(2).pdf},
  journal = {Chemistry of Materials}
}

@article{mrovecSchottkyBarriersTransitionmetal2009,
  title = {Schottky Barriers at Transition-Metal/{{SrTiO3}}(001) Interfaces},
  shorttitle = {Phys. {{Rev}}. {{B}}},
  author = {Mrovec, M. and Albina, J.-M. and Meyer, B. and Els{\"a}sser, C.},
  year = {2009},
  month = jun,
  volume = {79},
  pages = {245121},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.79.245121},
  abstract = {Schottky barrier heights were calculated for a series of interfaces between transition metals and strontium titanate with the first-principles mixed-basis pseudopotential method based on density-functional theory. The process of interface formation was analyzed in a step-by-step procedure that enables one to distinguish between structural and electronic contributions influencing the Schottky barrier height. This decomposition yields not only detailed information about the most relevant quantities that determine the band lineup at the interface but also provides means to validate fundamental assumptions of phenomenological theories, which estimate the Schottky barrier height from few characteristic material parameters.},
  file = {/Users/shyue/Zotero/storage/JNCZW3BW/2009 - Mrovec et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {24}
}

@article{muDecipheringCathodeElectrolyteInterfacial2018,
  title = {Deciphering the {{Cathode}}-{{Electrolyte Interfacial Chemistry}} in {{Sodium Layered Cathode Materials}}},
  author = {Mu, Linqin and Feng, Xu and Kou, Ronghui and Zhang, Yan and Guo, Hao and Tian, Chixia and Sun, Cheng-Jun and Du, Xi-Wen and Nordlund, Dennis and Xin, Huolin L. and Lin, Feng},
  year = {2018},
  month = oct,
  volume = {1801975},
  pages = {1801975},
  issn = {16146832},
  doi = {10.1002/aenm.201801975},
  file = {/Users/shyue/Zotero/storage/R288MXHJ/2018 - Mu et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials},
  keywords = {dissolution,heterogeneous reconstruction,interfacial chemistry,nanocrack,sodium batteries}
}

@article{muellerEvaluationTavoritestructuredCathode2011,
  title = {Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing},
  author = {Mueller, Tim and Hautier, Geoffroy and Jain, Anubhav and Ceder, Gerbrand},
  year = {2011},
  volume = {23},
  pages = {3854--3862},
  issn = {08974756},
  doi = {10.1021/cm200753g},
  abstract = {Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO4), LiV(PO4)F, and LiFe(SO4)F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redox-active metal.},
  file = {/Users/shyue/Zotero/storage/6FGYC79G/2011 - Mueller et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  keywords = {cathode material,computational,density functional theory,high-throughput,Lithium-ion battery,tavorite}
}

@book{mujicaHighpressurePhasesGroupIV2003,
  title = {High-Pressure Phases of Group-{{IV}}, {{III}}-{{V}}, and {{II}}-{{VI}} Compounds},
  author = {Mujica, a and Rubio, Angel and Mu{\~n}oz, A. and Needs, R. J.},
  year = {2003},
  volume = {75},
  doi = {10.1103/RevModPhys.75.863},
  abstract = {Advances in the accuracy and efficiency of first-principles electronic structure calculations have allowed detailed studies of the energetics of materials under high pressures. At the same time, improvements in the resolution of powder x-ray diffraction experiments and more sophisticated methods of data analysis have revealed the existence of many new and unexpected high-pressure phases. The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group-IIIA-VA and IIB-VIA compounds. Here the authors review the currently known structures and high-pressure behavior of these materials and the theoretical work that has been done on them. The capabilities of modern first-principles methods are illustrated by a full comparison with the experimental data.},
  file = {/Users/shyue/Zotero/storage/AFQB78E8/2003 - Mujica et al. - Reviews of Modern Physics.pdf},
  isbn = {0034-6861}
}

@article{muldoonCorrosionMagnesiumElectrolytes2013,
  title = {Corrosion of Magnesium Electrolytes: Chlorides \textendash{} the Culprit},
  author = {Muldoon, John and Bucur, Claudiu B. and Oliver, Allen G. and Zajicek, Jaroslav and Allred, Gary D. and Boggess, William C.},
  year = {2013},
  issn = {1754-5692},
  doi = {10.1039/c2ee23686a},
  abstract = {Chloride containing magnesium electrolytes are corrosive towards non noble metals. Currently the development of non-corrosive magnesium electrolytes is a key challenge on the road to a rechargeable magnesium battery. The component responsible for corrosion of magnesium electrolytes has not been previously elucidated. Here we clarify that chlorides in the cation (Mg2(m-Cl)3\$6THF)+ are a major culprit for corrosion. We also corroborate the feasibility of ion exchange reactions as a suitable synthetic approach towards magnesium electrolytes which do not contain the cation (Mg2(m- Cl)3\$6THF)+. Our results indicate that magnesium organoborates are an interesting class of magnesium electrolytes which undergo magnesium deposition and dissolution and are non-corrosive in nature at high voltages.},
  journal = {Energy \& Environmental Science}
}

@article{mullerCalculationChemicalReaction2010,
  title = {Calculation of {{Chemical Reaction Energies Using}} the {{AM05 Density Functional}}},
  author = {Muller, Richard P and Mattsson, Ann E and Janssen, Curtis L},
  year = {2010},
  pages = {1--4},
  doi = {10.1002/jcc},
  file = {/Users/shyue/Zotero/storage/BPYKFEEK/2010 - Muller, Mattsson, Janssen - Journal of Computational Chemistry.pdf},
  journal = {Journal of Computational Chemistry},
  keywords = {am05,dft,quantum chemistry}
}

@article{mullerNeueThiophosphateVerbindungen2007,
  title = {Neue {{Thiophosphate}}: {{Die Verbindungen Li6Ln3}}({{PS4}})5 ({{Ln}}: {{Y}}, {{Gd}}, {{Dy}}, {{Yb}}, {{Lu}}) Und {{Ag3Y}}({{PS4}})2},
  author = {M{\"u}ller, Christian and J{\"o}rgens, Stefan and Mewis, Albrecht},
  year = {2007},
  month = aug,
  volume = {633},
  pages = {1633--1638},
  issn = {00442313},
  doi = {10.1002/zaac.200700065},
  file = {/Users/shyue/Zotero/storage/MRWYL45G/2007 - Mller, Jrgens, Mewis - Zeitschrift fur Anorganische und Allgemeine Chemie.pdf},
  journal = {Zeitschrift f\"ur anorganische und allgemeine Chemie},
  keywords = {Crystal structure,Lithium,Rare-earth metal,Silver,Thiophosphates},
  number = {10}
}

@article{munComparativeStudySurface2010,
  title = {Comparative {{Study}} on {{Surface Films}} from {{Ionic Liquids Containing Saturated}} and {{Unsaturated Substituent}} for {{LiCoO}}[Sub 2]},
  author = {Mun, Junyoung and Kim, Sangmi and Yim, Taeeun and Ryu, Ji Heon and Kim, Young Gyu and Oh, Seung M.},
  year = {2010},
  volume = {157},
  pages = {A136},
  issn = {00134651},
  doi = {10.1149/1.3265476},
  file = {/Users/shyue/Zotero/storage/FQ23BLQ2/2010 - Mun et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {2}
}

@article{munozCrystallographicMagneticStructure2008,
  title = {Crystallographic and Magnetic Structure of {{SrCoO2}}.5 Brownmillerite: {{Neutron}} Study Coupled with Band-Structure Calculations},
  author = {Mu{\~n}oz, A. and {de la Calle}, C. and Alonso, J. and Botta, P. and Pardo, V. and Baldomir, D. and Rivas, J.},
  year = {2008},
  month = aug,
  volume = {78},
  pages = {1--8},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.054404},
  abstract = {A study of the crystallographic and magnetic structure of SrCoO2.5 with a brownmillerite-type structure has been carried out from neutron powder-diffraction NPD measurements at temperatures ranging from 10 to 623 K, across the N\'eel temperature TN=537 K of this antiferromagnetic oxide. The study has been complemented with differential scanning calorimeter DSC, dc susceptibility and magnetization measurements. Although the refinement of the crystal structure from NPD data is possible in the orthorhombic Pnma and Ima2 space groups, the support of ab-initio band-structure calculations has allowed us to select, without ambiguity, the Ima2 space group as the ground state for SrCoO2.5 brownmillerite. In Ima2 the crystallographic structure of SrCoO2.5 is described as layers of corner-sharing Co1O6 octahedra alternating along the a axis with layers of vertex-sharing Co2O4 tetrahedra, conforming chains running along the 0 0 1 direction. The magnetic structure below TN=537 K is G-type with the magnetic moments directed along the c axis. This magnetic arrangement is stable from TN down to 10 K.At T=10 K, the magnetic moment values for Co1 and Co2 atoms are 3.1213B and 2.8814B, respectively, compatible with a Co2+L state, where L stands for a ligand hole. The magnetic susceptibility curves show, below 200 K, a divergence of zero-field cooling and field cooling curves, displaying broad maxima which are interpreted as due to the presence of ferromagnetic clusters embedded into an antiferromagnetic matrix. These inhomogeneities are inherent to the synthesis process, by quenching microcrystalline samples of SrCoO3-x composition from high temperature, where cubic, ferromagnetic perovskites have been identified by diffraction methods.},
  journal = {Physical Review B},
  number = {5}
}

@article{munozNewLiquidAbsorbents2009,
  title = {New Liquid Absorbents for the Removal of {{CO2}} from Gas Mixtures},
  author = {Mu{\~n}oz, Dulce M. and Portugal, Ana Filipa and Lozano, Angel E. and {de la Campa}, Jos{\'e} G. and {de Abajo}, Javier},
  year = {2009},
  volume = {2},
  pages = {883},
  issn = {1754-5692},
  doi = {10.1039/b901307e},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{munozramoTheoreticalPredictionIntrinsic2007,
  title = {Theoretical {{Prediction}} of {{Intrinsic Self}}-{{Trapping}} of {{Electrons}} and {{Holes}} in {{Monoclinic HfO2}}},
  author = {Mu{\~n}oz Ramo, D. and Shluger, A. and Gavartin, J. and Bersuker, G.},
  year = {2007},
  month = oct,
  volume = {99},
  pages = {155504},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.99.155504},
  journal = {Physical Review Letters},
  number = {15}
}

@article{muramatsuStructuralChangeLi2SP2S52011,
  title = {Structural Change of {{Li2S}}-{{P2S5}} Sulfide Solid Electrolytes in the Atmosphere},
  author = {Muramatsu, Hiromasa and Hayashi, Akitoshi and Ohtomo, Takamasa and Hama, Sigenori and Tatsumisago, Masahiro},
  year = {2011},
  volume = {182},
  pages = {116--119},
  issn = {01672738},
  doi = {10.1016/j.ssi.2010.10.013},
  abstract = {The sulfides Li2S-P2S5 are attractive solid electrolytes for all-solid-state lithium batteries since they have high lithium-ion conductivities and wide electrochemical windows. However, chemical stability of Li2S-P2S5 solid electrolytes in the atmosphere is concerned. In the present study, the structure of Li 2S-P2S5 glasses and glass-ceramics after exposure to air was investigated for the first time. Raman spectroscopy demonstrated that the 75Li2S.25P2S5 (mol\%) glass and glass-ceramic composed of Li+ and PS4 3- ions did not exhibit obvious structural changes on exposure to the atmosphere. The amount of H2S generated from Li2S-P 2S5 glasses exposed to air depended on the glass composition. The composition of 75Li2S.25P2S5 generated the least amount of H2S of Li2S-P 2S5 binary systems. 75Li2S.25P 2S5 glass and glass-ceramic are promising solid electrolytes for all-solid-state lithium batteries in terms of chemical stability and conductivity. \textcopyright{} 2010 Elsevier B.V.},
  file = {/Users/shyue/Zotero/storage/WLZXD7BJ/2011 - Muramatsu et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {All-solid-state battery,Chemical stability,Glass,Lithium battery,Solid electrolyte,Sulfide},
  number = {1}
}

@article{murayamaMaterialDesignNew2004,
  title = {Material Design of New Lithium Ionic Conductor, Thio-{{LISICON}}, in the {{Li2S}}\textendash{{P2S5}} System},
  author = {Murayama, M and Sonoyama, N and Yamada, A and Kanno, R},
  year = {2004},
  month = may,
  volume = {170},
  pages = {173--180},
  issn = {01672738},
  doi = {10.1016/j.ssi.2004.02.025},
  abstract = {A new lithium ionic conductor of the thio-LISICON (LIthium SuperIonic CONductor) family was found in the binary Li2S\textendash P2S5 system; the new solid solution with the composition range 0.0VxV0.27 in Li3 + 5xP1 xS4 was synthesized at 700 jC and characterized by X-ray diffraction measurements. Its electrical and electrochemical properties were studied by ac impedance and cyclic voltammetry measurements, respectively. The solid solution member at x = 0.065 in Li3 + 5xP1 xS4 showed the highest conductivity value of 1.510 4 S cm 1 at 27 jC with negligible electronic conductivity and the activation energy of 22 kJ mol 1 which is characteristic of high ionic conduction state. The extra lithium ions in Li3PS4 created by partial substitution of P5 + for Li+ led to the large increase in ionic conductivity. In the solid solution range examined, the minimum conductivity was obtained for the compositions, Li3PS4 (x = 0.0 in Li3 + 5xP1 xS4) and Li4P0.8S4 (x = 0.2 in Li3 + 5xP1 xS4); this conductivity behavior is similar to other thio-LISICON family with the general formula, LixM1 yMyVS4 (M = Si, Ge, and MV= P, Al, Zn, Ga, Sb). Conduction mechanism and the material design concepts are discussed based on the conduction behavior and the structure considerations.},
  file = {/Users/shyue/Zotero/storage/XA6X9N8J/2004 - Murayama et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {lithium ionic conductor,lithium phosphorus sulfide,lithium solid electrolyte,thio-lisicon},
  number = {3-4}
}

@article{murayamaSynthesisNewLithium2002,
  title = {Synthesis of {{New Lithium Ionic Conductor Thio}}-{{LISICON}}\textemdash{{Lithium Silicon Sulfides System}}},
  author = {Murayama, M and Kanno, Ryoji and Irie, Michihiko and Ito, Shinya and Hata, Takayuki and Sonoyama, Noriyuki and Kawamoto, Yoji},
  year = {2002},
  month = oct,
  volume = {168},
  pages = {140--148},
  issn = {00224596},
  doi = {10.1006/jssc.2002.9701},
  abstract = {The new lithium ionic conductors, thio-LISICON (LIthium SuperIonic CONductor), were found in the ternaryLi 2S\textendash SiS2\textendash{} Al2S3 and Li2S\textendash SiS2\textendash P2S5 systems. Their structures of new materials, Li4+xSi1xAlxS4 and Li4xSi1xPxS4 were determined byX-rayRietveld analysis, and the electric and electrochemical properties were studied byelectronic conductivity, ac conductivity and cyclic voltammogram measurements. The structure of the host material, Li4SiS4 is related to the c- Li3PO4-type structure, and when the Li+ interstitials or Li+ vacancies were created bythe partial substitutions of Al3+ or P5+ for Si4+, large increases in conductivityoccur. The solid solution member x=0.6 in Li4xSi1xPxS4 showed high conductivityof 6.410\textendash 4Scm\textendash 1 at 271C with negligible electronic conductivity. The new solid solution, Li4xSi1xPxS4, also has high electrochemical stabilityup to B5V vs Li at room temperature. All-solid-state lithium cells were investigated using the Li3.4Si0.4P0.6S4 electrolyte, LiCoO2 cathode and In anode.},
  file = {/Users/shyue/Zotero/storage/BCV8LLVE/2002 - Murayama et al. - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  keywords = {lithium,lithium ion conductor,thio-lisicon},
  number = {1}
}

@article{murchHavenRatioFast1982,
  title = {The Haven Ratio in Fast Ionic Conductors},
  author = {MURCH, G},
  year = {1982},
  month = oct,
  volume = {7},
  pages = {177--198},
  issn = {01672738},
  doi = {10.1016/0167-2738(82)90050-9},
  abstract = {Measurements of the Haven Ratio are conventionally performed in order to extract unique information about the diffusion mechanism in ionic conductors. In this review article, the historical background for such measurements, their present status, results, and the current theories of interpretation are discussed in detail with emphasis on the special problems found in fast ionic conductors. Likely directions for future work are also pointed out.},
  file = {/Users/shyue/Zotero/storage/Y6QHGPZ2/1982 - MURCH - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {177-198,1982,id state lonics 7,north-holland publishing company},
  number = {3}
}

@article{muruganEffectLithiumIon2008,
  title = {Effect of Lithium Ion Content on the Lithium Ion Conductivity of the Garnet-like Structure {{Li5}}+{{xBaLa2Ta2O11}}.5+0.5x (x = 0\textendash 2)},
  author = {Murugan, R. and Thangadurai, V. and Weppner, W.},
  year = {2008},
  month = apr,
  volume = {91},
  pages = {615--620},
  issn = {0947-8396},
  doi = {10.1007/s00339-008-4494-2},
  file = {/Users/shyue/Zotero/storage/NZQ2DYH8/2008 - Murugan, Thangadurai, Weppner - Applied Physics A.pdf},
  journal = {Applied Physics A},
  number = {4}
}

@article{muruganFastLithiumIon2007,
  title = {Fast Lithium Ion Conduction in Garnet-Type {{Li}}(7){{La}}(3){{Zr}}(2){{O}}(12).},
  author = {Murugan, Ramaswamy and Thangadurai, Venkataraman and Weppner, Werner},
  year = {2007},
  month = jan,
  volume = {46},
  pages = {7778--81},
  issn = {1433-7851},
  doi = {10.1002/anie.200701144},
  file = {/Users/shyue/Zotero/storage/K7TBKNH9/2007 - Murugan, Thangadurai, Weppner - Angewandte Chemie (International ed. in English).pdf},
  journal = {Angewandte Chemie (International ed. in English)},
  number = {41},
  pmid = {17803180}
}

@article{muruganHighConductiveYttrium2011,
  title = {High Conductive Yttrium Doped {{Li7La3Zr2O12}} Cubic Lithium Garnet},
  author = {Murugan, Ramaswamy and Ramakumar, S. and Janani, N.},
  year = {2011},
  month = aug,
  pages = {12--14},
  issn = {13882481},
  doi = {10.1016/j.elecom.2011.08.014},
  file = {/Users/shyue/Zotero/storage/R2CHRZ6G/2011 - Murugan, Ramakumar, Janani - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  keywords = {3\% YSZ,Cubic phase,Garnet,Li7La3Zr2O12}
}

@article{muruganLithiumIonConductivity2007,
  title = {Lithium Ion Conductivity of {{Li5}}+x {{Ba}} x {{La3}}-x {{Ta2O12}} (x = 0\textendash 2) with Garnet-Related Structure in Dependence of the Barium Content},
  author = {Murugan, Ramaswamy and Thangadurai, Venkataraman and Weppner, Werner},
  year = {2007},
  month = jun,
  volume = {13},
  pages = {195--203},
  issn = {0947-7047},
  doi = {10.1007/s11581-007-0097-8},
  file = {/Users/shyue/Zotero/storage/9MPC9KUN/2007 - Murugan, Thangadurai, Weppner - Ionics.pdf},
  journal = {Ionics},
  keywords = {ac impedance,fast ionic conduction,garnet-like structure,li ion conductivity,solid electrolyte},
  number = {4}
}

@article{muruganStructureLithiumIon2007,
  title = {Structure and Lithium Ion Conductivity of Bismuth Containing Lithium Garnets {{Li5La3Bi2O12}} and {{Li6SrLa2Bi2O12}}},
  author = {Murugan, Ramaswamy and Weppner, Werner and {Schmid-Beurmann}, Peter and Thangadurai, Venkataraman},
  year = {2007},
  month = oct,
  volume = {143},
  pages = {14--20},
  issn = {09215107},
  doi = {10.1016/j.mseb.2007.07.009},
  file = {/Users/shyue/Zotero/storage/625U5WMN/2007 - Murugan et al. - Materials Science and Engineering B.pdf},
  journal = {Materials Science and Engineering: B},
  keywords = {ac conductivity,garnet-like structure,li ion conductivity,lithium ion batteries,solid-electrolyte},
  number = {1-3}
}

@article{muruganStructureLithiumIon2008,
  title = {Structure and Lithium Ion Conductivity of Garnet-like {{Li5La3Sb2O12}} and {{Li6SrLa2Sb2O12}}},
  author = {Murugan, Ramaswamy and Weppner, Werner and {Schmid-Beurmann}, Peter and Thangadurai, Venkataraman},
  year = {2008},
  month = oct,
  volume = {43},
  pages = {2579--2591},
  issn = {00255408},
  doi = {10.1016/j.materresbull.2007.10.035},
  file = {/Users/shyue/Zotero/storage/N57DZS6J/2008 - Murugan et al. - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  keywords = {a,b,c,ceramics,d,energy storage,impedance spectroscopy,oxides},
  number = {10}
}

@article{murugesanWideElectrochemicalWindow2014,
  title = {Wide Electrochemical Window Ionic Salt for Use in Electropositive Metal Electrodeposition and Solid State {{Li}}-Ion Batteries},
  author = {Murugesan, Sankaran and a. Quintero, Oliver and Chou, Brendan P. and Xiao, Penghao and Park, Kyusung and Hall, Justin W. and a. Jones, Richard and Henkelman, Graeme and Goodenough, John B. and Stevenson, Keith J.},
  year = {2014},
  pages = {2194--2201},
  issn = {2050-7488},
  doi = {10.1039/c3ta15010k},
  abstract = {A stable hydrophobic ionic crystalline solid comprised of the N-propyl-N-methylpiperidinium cation and hexafluorophosphate anion PP13PF6 exhibits a remarkably wide electrochemical window of 7.2 V. This high purity crystalline ionic salt has versatility for use as an electrolyte in the electrodeposition of reactive metals such as tin. Moreover, this ionic salt can be used as a solid state electrolyte in Li-ion batteries. Theoretical calculations indicate that this solid state electrolyte has vacant sites that are preferential for Li-ion conductivity with an energy barrier of 0.4 eV. Further, the ionic crystals exhibit molecular rotations which facilitate facile Li-ion transport.},
  file = {/Users/shyue/Zotero/storage/3R72V7D7/2014 - Murugesan et al. - Journal of Materials Chemistry A.pdf},
  journal = {Journal of Materials Chemistry A}
}

@article{mustafaInitioElectronicRelaxation2016,
  title = {{\emph{Ab Initio}} Electronic Relaxation Times and Transport in Noble Metals},
  author = {Mustafa, Jamal I. and Bernardi, Marco and Neaton, Jeffrey B. and Louie, Steven G.},
  year = {2016},
  month = oct,
  volume = {94},
  pages = {155105},
  issn = {2469-9950, 2469-9969},
  doi = {10.1103/PhysRevB.94.155105},
  file = {/Users/shyue/Zotero/storage/8HYSFXGF/Mustafa et al. - 2016 - iAb initioi electronic relaxation times and t.pdf},
  journal = {Physical Review B},
  language = {en},
  number = {15}
}

@article{nadiriNASICONtypeTitaniumPhosphates1988,
  title = {The {{NASICON}}-Type Titanium Phosphates {{ATi2}}({{PO4}})3 ({{A}}={{Li}}, {{Na}}) as Electrode Materials},
  author = {Nadiri, A and Soubeyroox, J L and Delmas, C. and Nadiri, A and Soubeyroux, J and Soubeyroox, J L},
  year = {1988},
  month = sep,
  volume = {28-30},
  pages = {419--423},
  issn = {01672738},
  file = {/Users/shyue/Zotero/storage/MQFB435E/1988 - Nadiri et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{nagelbergThermodynamicStudySodiumintercalated1979,
  title = {A Thermodynamic Study of Sodium-Intercalated {{TaS2}} and {{TiS2}}},
  author = {Nagelberg, A.S. and Worrell, W. L.},
  year = {1979},
  month = sep,
  volume = {29},
  pages = {345--354},
  issn = {00224596},
  doi = {10.1016/0022-4596(79)90191-9},
  abstract = {The variation of the sodium chemical potential ({$\mu$}Na) with composition x in NaxTaS2 and NaxTiS2 has been measured electrochemically using propylene carbonate-based and {$\beta$}-alumina electrolytes. At 300\textdegree K the sodium chemical potential in NaxTaS2 varies from -63 to -25 kcal/mole as x increases from 0.003 to 0.92, respectively. Within experimental uncertainty, the compositional variation of {$\mu$}Na was linear. In NaxTiS2, the sodium chemical potential varies from -60 to -36 kcal/mole as x increases from 0.001 to 1.0, respectively. The compositional variation of {$\mu$}Na in NaxTiS2 exhibits two plateaus indicative of two-phase regions for 0.2 x 0.35 and 0.6 x 0.7. The standard free energies of intercalation for sodium-intercalated TaS2 and TiS2 are less negative than those reported for the respective lithium-intercalated compounds. The standard free energy of intercalation becomes more negative for both the sodium- and lithium-intercalated compounds as the dichalcogenide changes from TaS2 to TiS2.},
  file = {/Users/shyue/Zotero/storage/FGMUDDGJ/1979 - Nagelberg, Worrell - Journal of Solid State Chemistry.pdf},
  journal = {Journal of Solid State Chemistry},
  number = {3}
}

@article{nairLithiumBasedCeramic2009,
  title = {Lithium Based Ceramic Materials and Membranes for High Temperature {{CO2}} Separation},
  author = {Nair, B.N. and Burwood, R.P. and Goh, V.J. and Nakagawa, K. and Yamaguchi, T.},
  year = {2009},
  month = jul,
  volume = {54},
  pages = {511--541},
  issn = {00796425},
  doi = {10.1016/j.pmatsci.2009.01.002},
  file = {/Users/shyue/Zotero/storage/IBYCLRER/2009 - Nair et al. - Progress in Materials Science.pdf},
  journal = {Progress in Materials Science},
  number = {5}
}

@article{nakagawaApplicationNonAmmable2007,
  title = {Application of Non Ammable Electrolyte with Room Temperature Ionic Liquids ({{RTILs}}) for Lithium-Ion Cells},
  author = {Nakagawa, Hiroe and Fujino, Yukiko and Kozono, Suguru and Katayama, Yoshihiro and Nukuda, Toshiyuki and Sakaebe, Hikari and Matsumoto, Hajime and Tatsumi, Kuniaki},
  year = {2007},
  volume = {174},
  pages = {1021--1026},
  doi = {10.1016/j.jpowsour.2007.06.133},
  file = {/Users/shyue/Zotero/storage/V9MJ6JDZ/2007 - Nakagawa et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {lithium-ion battery,non ammable electrolyte,room temperature ionic liquid}
}

@article{nakagawaLiquidPolymerGel2003,
  title = {Liquid and {{Polymer Gel Electrolytes}} for {{Lithium Batteries Composed}} of {{Room}}-{{Temperature Molten Salt Doped}} by {{Lithium Salt}}},
  author = {Nakagawa, H and Izuchi, S and Kuwana, K and Nukuda, T and Aihara, Y},
  year = {2003},
  volume = {150},
  pages = {A695----A700},
  doi = {10.1149/1.1568939},
  file = {/Users/shyue/Zotero/storage/IPK8TB8J/2003 - Nakagawa et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {differential thermal analysis,ionic conductivity,lithium compounds,organic compounds,polymer electrolytes,polymer gels,pyrolysis,secondary cells,thermal stability,voltammetry (chemical analysis)}
}

@article{nakayamaElectrochemicalReactionsLayered2015,
  title = {Electrochemical Reactions of Layered Niobate Material as Novel Anode for Sodium Ion Batteries},
  author = {Nakayama, Hideki and Nose, Masafumi and Nakanishi, Shinji and Iba, Hideki},
  year = {2015},
  volume = {287},
  pages = {158--163},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2015.04.048},
  abstract = {Abstract The electrochemical performances of layered niobium oxide materials were investigated for the first time as novel anode active materials for the sodium-ion battery. The layered niobate with the formula KNb\textbackslash textlessinf\textbackslash textgreater3\textbackslash textless/inf\textbackslash textgreaterO\textbackslash textlessinf\textbackslash textgreater8\textbackslash textless/

license_type: permissive

branch_name: refs/heads/master

extension: bib