text:
/ferroelectric hybrid nanostructures integrated on technologically important Si substrates with applications in magnetooptical or spintronic devices.},
  file = {/Users/shyue/Zotero/storage/HBZSG6CF/2010 - Kim et al. - Nano letters.pdf},
  journal = {Nano letters},
  keywords = {fe-doping,oxide nanocomposite,pulsed laser deposition,self-assembly,strontium titanate},
  number = {2},
  pmid = {20039695}
}

@article{kimSodiumIntercalationChemistry2015,
  title = {Sodium Intercalation Chemistry in Graphite},
  author = {Kim, Haegyeom and Hong, Jihyun and Yoon, Gabin and Kim, Hyunchul and Park, Kyu-Young and Park, Min-Sik and Yoon, Won-Sub and Kang, Kisuk},
  year = {2015},
  issn = {1754-5692},
  doi = {10.1039/C5EE02051D},
  file = {/Users/shyue/Zotero/storage/PXJTN3ML/2015 - Kim et al. - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.}
}

@article{kimSodiumoxygenBatteriesAlkylcarbonate2013,
  title = {Sodium-Oxygen Batteries with Alkyl-Carbonate and Ether Based Electrolytes.},
  author = {Kim, Jinsoo and Lim, Hee-Dae and Gwon, Hyeokjo and Kang, Kisuk},
  year = {2013},
  month = mar,
  volume = {15},
  pages = {3623--9},
  issn = {1463-9084},
  doi = {10.1039/c3cp43225d},
  abstract = {Recently, metal-air batteries, such as lithium-air and zinc-air systems, have been studied extensively as potential candidates for ultra-high energy density storage devices because of their exceptionally high capacities. Here, we report such an electrochemical system based on sodium, which is abundant and inexpensive. Two types of sodium-oxygen batteries were introduced and studied, i.e. with carbonate and non-carbonate electrolytes. Both types could deliver specific capacities (2800 and 6000 mA h g(-1)) comparable to that of lithium-oxygen batteries but with slightly lower discharge voltages (2.3 V and 2.0 V). The reaction mechanisms of sodium-oxygen batteries in carbonate and non-carbonate electrolytes were investigated and compared with those of lithium-oxygen batteries.},
  file = {/Users/shyue/Zotero/storage/EBYW925Z/2013 - Kim et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {10},
  pmid = {23386220}
}

@article{kimSurfacePhononsSi1995,
  title = {Surface Phonons of the {{Si}}(111)-7??7 Reconstructed Surface},
  author = {Kim, Jeongnim and Yeh, Mei Ling and Khan, Furrukh S. and Wilkins, John W.},
  year = {1995},
  volume = {52},
  pages = {14709--14718},
  issn = {01631829},
  doi = {10.1103/PhysRevB.52.14709},
  file = {/Users/shyue/Zotero/storage/IB5RAJ7V/1995 - Kim et al. - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {20}
}

@article{kimSynthesisElectrochemicalProperties2011,
  title = {Synthesis and {{Electrochemical Properties}} of {{Monoclinic LiMnBO}}[Sub 3] as a {{Li Intercalation Material}}},
  shorttitle = {J. {{Electrochem}}. {{Soc}}.},
  author = {Kim, Jae Chul and Moore, Charles J. and Kang, Byoungwoo and Hautier, Geoffroy and Jain, Anubhav and Ceder, Gerbrand},
  year = {2011},
  month = mar,
  volume = {158},
  pages = {A309--A315},
  abstract = {Weinvestigated the structural stability and electrochemical properties of LiMnBO3 inthe hexagonal and monoclinic form with ab initio computations and,for the first time, report electrochemical data on monoclinic LiMnBO3.In contrast to the negligible Li-storage capacity in the hexagonalLiMnBO3, a second cycle discharge capacity of 100 mAh/g was achievedin the monoclinic LiMnBO3, with good capacity retention over multiplecycles. Elevated temperature cycling indicates that the capacity of monoclinicLiMnBO3 is kinetically limited, and further improvement may be expectedby addressing the Li ion and/or electron transport limitations. \textcopyright 2011 The Electrochemical Society},
  file = {/Users/shyue/Zotero/storage/DSR7TJWM/2011 - Kim et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {ab initio calculations,crystal growth,crystal structure,electrochemistry,intercalation compounds,lithium compounds,manganese compounds},
  number = {3}
}

@article{kimSynthesisElectrochemicalProperties2011a,
  title = {Synthesis and {{Electrochemical Properties}} of {{Monoclinic LiMnBO3}} as a {{Li Intercalation Material}}},
  author = {Kim, Jae Chul and Moore, Charles J. and Kang, Byoungwoo and Hautier, Geoffroy and Jain, Anubhav and Ceder, Gerbrand},
  year = {2011},
  volume = {158},
  pages = {A309},
  doi = {10.1149/1.3536532},
  journal = {Journal of The Electrochemical Society},
  number = {3}
}

@article{kimTheoreticalCapacityAchieved2015,
  title = {Theoretical Capacity Achieved in a {{LiMn0}}.{{5Fe0}}.{{4Mg0}}.{{1BO3cathode}} by Using Topological Disorder},
  author = {Kim, Jae Chul and Seo, Dong-Hwa and Ceder, Gerbrand},
  year = {2015},
  volume = {8},
  pages = {1790--1798},
  issn = {1754-5692},
  doi = {10.1039/c5ee00930h},
  abstract = {Simple borates are attractive cathodes for lithium-ion batteries due to two main reasons: covalently bonded anions provide operating stability through suppressed oxygen loss, and the borate group (BO3) possesses the highest theoretical specific capacity for one-electron polyanion systems. In this work, we demonstrate an electrochemically superior lithium borate (LiMn0.5Fe0.4Mg0.1BO3) that delivers a near theoretical capacity (98\%) of 201 mA h g-1 at C/50, an improved rate capability of 120 mA h g-1 at 1 C, and good capacity retention. Using ab initio modeling, the superior Li intercalation activity is explained by both stabilization of the delithiated state and increased topological cation disorder, which counter-intuitively facilitates Li transport. Our results indicate that through engineering of defect chemistry, the basic mechanism can be modified from one-dimensional to three-dimensional conduction, thereby improving kinetics. Combined with the inherent stability of the borate group, the enhanced electrochemical properties should reinvigorate search in borate chemistry for new safe and high-energy cathode materials.},
  file = {/Users/shyue/Zotero/storage/B9G534TF/2015 - Kim, Seo, Ceder - Energy Environ. Sci.pdf},
  journal = {Energy Environ. Sci.},
  number = {6}
}

@article{kimUniversalCorrectionDensity2012,
  title = {Universal {{Correction}} of {{Density Functional Theory}} to {{Include London Dispersion}} (up to {{Lr}}, {{Element}} 103)},
  author = {Kim, Hyungjun and Choi, Jeong-mo and Goddard, William A},
  year = {2012},
  month = jan,
  pages = {360--363},
  issn = {1948-7185},
  doi = {10.1021/jz2016395},
  abstract = {Conventional density functional theory (DFT) fails to describe accurately the London dispersion essential for describing molecular interactions in soft matter (biological systems, polymers, nucleic acids) and molecular crystals. This has led to several methods in which atom-dependent potentials are added into the Kohn-Sham DFT energy. Some of these corrections were fitted to accurate quantum mechanical results, but it will be tedious to determine the appropriate parameters to describe all of the atoms of the periodic table. We propose an alternative approach in which a single parameter in the low-gradient (lg) functional form is combined with the rule-based UFF (universal force-field) nonbond parameters developed for the entire periodic table (up to Lr, Z = 103), named as a DFT-ulg method. We show that DFT-ulg method leads to a very accurate description of the properties for molecular complexes and molecular crystals, providing the means for predicting more accurate weak interactions across the periodic table.},
  file = {/Users/shyue/Zotero/storage/XLDC7PLQ/2012 - Kim, Choi, Goddard - The Journal of Physical Chemistry Letters.pdf},
  journal = {The Journal of Physical Chemistry Letters}
}

@article{kimZr4DopingLi4Ti5O122014,
  title = {Zr4+ Doping in {{Li4Ti5O12}} Anode for Lithium-Ion Batteries: {{Open Li}}+ Diffusion Paths through Structural Imperfection},
  author = {Kim, Jae Geun and Park, Min Sik and Hwang, Soo Min and Heo, Yoon Uk and Liao, Ting and Sun, Ziqi and Park, Jong Hwan and Kim, Ki Jae and Jeong, Goojin and Kim, Young Jun and Kim, Jung Ho and Dou, Shi Xue},
  year = {2014},
  volume = {7},
  pages = {1451--1457},
  issn = {1864564X},
  doi = {10.1002/cssc.201301393},
  abstract = {One-dimensional nanomaterials have short Li(+) diffusion paths and promising structural stability, which results in a long cycle life during Li(+) insertion and extraction processes in lithium rechargeable batteries. In this study, we fabricated one-dimensional spinel Li4 Ti5 O12 (LTO) nanofibers using an electrospinning technique and studied the Zr(4+) doping effect on the lattice, electronic structure, and resultant electrochemical properties of Li-ion batteries (LIBs). Accommodating a small fraction of Zr(4+) ions in the Ti(4+) sites of the LTO structure gave rise to enhanced LIB performance, which was due to structural distortion through an increase in the average lattice constant and thereby enlarged Li(+) diffusion paths rather than changes to the electronic structure. Insulating ZrO2 nanoparticles present between the LTO grains due to the low Zr(4+) solubility had a negative effect on the Li(+) extraction capacity, however. These results could provide key design elements for LTO anodes based on atomic level insights that can pave the way to an optimal protocol to achieve particular functionalities.},
  file = {/Users/shyue/Zotero/storage/FJ2XVD2V/2014 - Kim et al. - ChemSusChem.pdf},
  journal = {ChemSusChem},
  keywords = {batteries,electrospinning,lithium,spinel,zirconium},
  number = {5},
  pmid = {24700792}
}

@article{kincsNonArrheniusConductivityGlass1996,
  title = {Non-{{Arrhenius}} Conductivity in Glass: {{Mobility}} and Conductivity Saturation Effects.},
  author = {Kincs, J and Martin, Sw},
  year = {1996},
  month = jan,
  volume = {76},
  pages = {70--73},
  issn = {1079-7114},
  abstract = {Extreme non-Arrhenius dependence of the ionic conductivity in optimized fast ion conducting glasses has been observed. When all the chemical factors controlling the ionic conductivity in glass have been optimized, the conductivity fails to reach the values expected, .0.1 sV cmd21 at 298 K. A new series of glasses zAgI 1 s1 2 zd f0.525Ag2S 1 0.475B2S3:SiS2g have been measured for the first time and are found to exhibit a non-Arrhenius conductivity, the extent of which increases the greater the AgI content. Such behavior is believed to be a new feature of optimized fast ion conducting glasses and will be a critical obstacle to overcome if the conductivity of such systems is to ever reach the values needed for optimum device performance.},
  file = {/Users/shyue/Zotero/storage/52B6H9D3/1996 - Kincs, Martin - Physical review letters.pdf},
  journal = {Physical review letters},
  number = {1},
  pmid = {10060436}
}

@article{kingmaADAMMETHODSTOCHASTIC,
  title = {{{ADAM}}: {{A METHOD FOR STOCHASTIC OPTIMIZATION}}},
  author = {Kingma, Diederik P and Ba, Jimmy Lei},
  abstract = {We introduce Adam, an algorithm for first-order gradient-based optimization of stochastic objective functions, based on adaptive estimates of lower-order mo-ments. The method is straightforward to implement, is computationally efficient, has little memory requirements, is invariant to diagonal rescaling of the gradients, and is well suited for problems that are large in terms of data and/or parameters. The method is also appropriate for non-stationary objectives and problems with very noisy and/or sparse gradients. The hyper-parameters have intuitive interpre-tations and typically require little tuning. Some connections to related algorithms, on which Adam was inspired, are discussed. We also analyze the theoretical con-vergence properties of the algorithm and provide a regret bound on the conver-gence rate that is comparable to the best known results under the online convex optimization framework. Empirical results demonstrate that Adam works well in practice and compares favorably to other stochastic optimization methods. Finally, we discuss AdaMax, a variant of Adam based on the infinity norm.}
}

@incollection{kioupakisEnergyConversionSolidState2013,
  title = {Energy {{Conversion}}: {{Solid}}-{{State Lighting}}},
  booktitle = {Computational {{Approaches}} to {{Energy Materials}}},
  author = {Kioupakis, E and Rinke, P and Janotti, A and Yan, Q},
  editor = {Walsh, Aron and Sokol, Alexey A. and Catlow, C. Richard A.},
  year = {2013},
  month = apr,
  publisher = {{John Wiley \& Sons Ltd}},
  address = {{Oxford, UK}},
  doi = {10.1002/9781118551462},
  file = {/Users/shyue/Zotero/storage/K3NU4BIZ/2013 - Kioupakis et al. - Computational Approaches to Energy Materials.pdf},
  isbn = {978-1-118-55146-2}
}

@article{kioupisPressureenthalpyDrivenMolecular2002,
  title = {Pressure-Enthalpy Driven Molecular Dynamics for Thermodynamic Property Calculation {{II}}: Applications},
  author = {Kioupis, Loukas I. and Arya, Gaurav and Maginn, Edward J.},
  year = {2002},
  month = jul,
  volume = {200},
  pages = {93--110},
  issn = {03783812},
  doi = {10.1016/S0378-3812(02)00015-8},
  abstract = {The pressure-enthalpy driven molecular dynamics technique, developed in a companion paper [1], is used to compute various thermodynamic properties for the Lennard\textendash Jones (LJ) fluid. These properties include the vapor\textendash liquid coexistence curve, the critical point, the Joule\textendash Thomson coefficient and inversion curve, and a complete vapor-compression refrigeration (VCR) cycle. The technique provides a simple and effective means of utilizing molecular dynamics to sample different thermodynamic state points. Results are as accurate as those obtained using Monte Carlo (MC) methods.},
  file = {/Users/shyue/Zotero/storage/AGJM43RS/2002 - Kioupis, Arya, Maginn - Fluid Phase Equilibria.pdf},
  journal = {Fluid Phase Equilibria},
  keywords = {coexistence curve,critical point,inversion curve,joule,molecular dynamics,thomson coefficient},
  number = {1}
}

@article{kirchnerTheoryComplicatedLiquids2007,
  title = {Theory of Complicated Liquids {{Investigation}} of Liquids, Solvents and Solvent Effects with Modern Theoretical Methods},
  author = {Kirchner, B},
  year = {2007},
  month = mar,
  volume = {440},
  pages = {1--111},
  issn = {03701573},
  doi = {10.1016/j.physrep.2006.11.005},
  file = {/Users/shyue/Zotero/storage/FG7LAZI8/2007 - Kirchner - Physics Reports.pdf},
  journal = {Physics Reports}
}

@article{kireevaMaterialsSpaceSolidstate2017,
  title = {Materials Space of Solid-State Electrolytes: Unraveling Chemical Composition\textendash Structure\textendash Ionic Conductivity Relationships in Garnet-Type Metal Oxides Using Cheminformatics Virtual Screening Approaches},
  author = {Kireeva, Natalia and Pervov, Vladislav S.},
  year = {2017},
  issn = {1463-9076},
  doi = {10.1039/C7CP00518K},
  abstract = {\textbackslash textlessp\textbackslash textgreaterSeveral candidate garnet-related compounds have been recommended for synthesis as potential materials for solid-state electrolytes.\textbackslash textless/p\textbackslash textgreater},
  file = {/Users/shyue/Zotero/storage/ECEXLBGE/2017 - Kireeva, Pervov - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.}
}

@article{kirklinHighThroughputComputationalScreening2012,
  title = {High-{{Throughput Computational Screening}} of {{New Li}}-{{Ion Battery Anode Materials}}},
  author = {Kirklin, Scott and Meredig, Bryce and Wolverton, Chris},
  year = {2012},
  month = sep,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201200593},
  abstract = {We use density functional theory (DFT) in conjunction with grand canonical linear programming (GCLP), a powerful automated tool for analyzing ground state thermodynamics, to exhaustively enumerate the 515 thermodynamically stable lithiation reactions of transition metal silicides, stannides and phosphides, and compute cell potential, volume expansion, and capacity for each. These reactions comprise an exhaustive list of all possible thermodynamically stable ternary conversion reactions for these transition metal compounds. The reactions are calculated based on a library DFT energies of 291 compounds, including all transition metal silicides, phosphides and stannides found in the Inorganic Crystal Structure Database (ICSD). We screen our computational database for the most appealing anode properties based on gravimetric capacity, volumetric capacity, cell potential, and volume expansion when compared with graphitic carbon anodes. This high-throughput computational approach points towards several promising anode compositions with properties signifi cantly superior to graphitic carbon, including CoSi 2 , TiP and NiSi 2 .},
  file = {/Users/shyue/Zotero/storage/KFK3VKHR/2012 - Kirklin, Meredig, Wolverton - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{kirklinHighthroughputComputationalSearch2016,
  title = {High-Throughput Computational Search for Strengthening Precipitates in Alloys},
  author = {Kirklin, S. and Saal, James E. and Hegde, Vinay I. and Wolverton, C.},
  year = {2016},
  month = jan,
  volume = {102},
  pages = {125--135},
  issn = {13596454},
  doi = {10.1016/j.actamat.2015.09.016},
  file = {/Users/shyue/Zotero/storage/ZL88MZRV/2016 - Kirklin et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {density functional theory,dft,high-throughput screening}
}

@article{kirmanMachineLearningAcceleratedPerovskiteCrystallization2020,
  title = {Machine-{{Learning}}-{{Accelerated Perovskite Crystallization}}},
  author = {Kirman, Jeffrey and Johnston, Andrew and Kuntz, Douglas A. and Askerka, Mikhail and Gao, Yuan and Todorovi{\'c}, Petar and Ma, Dongxin and Priv{\'e}, Gilbert G. and Sargent, Edward H.},
  year = {2020},
  month = apr,
  volume = {2},
  pages = {938--947},
  issn = {25902385},
  doi = {10.1016/j.matt.2020.02.012},
  abstract = {Perovskites have seen significant research interest in the last decade. As ternary and quaternary compounds, their chemical space is exceptionally large, yet perovskite development has been limited to a restricted set of chemical constituents often discovered through trial and error. Here, we report a highthroughput experimental framework for the discovery of new perovskite single crystals. We use machine learning (ML) to guide the sequence of ever-improved robotic synthetic trials. We perform high-throughput syntheses of perovskite single crystals with a protein crystallization robot and characterize the outcomes with the aid of convolutional neural network-based image recognition. We then use an ML model to predict the optimal conditions for the synthesis of a new perovskite single crystal, enabling us to report the first synthesis of (3-PLA)2PbCl4.This material exhibits strong blue emission, illustrating the applicability of the method in identifying new optoelectronic materials.},
  file = {/Users/shyue/Zotero/storage/MTWVHTQZ/Kirman et al. - 2020 - Machine-Learning-Accelerated Perovskite Crystalliz.pdf},
  journal = {Matter},
  language = {en},
  number = {4}
}

@article{kirshenbaumSituVisualizationLi2015,
  title = {In Situ Visualization of {{Li}}/{{Ag2VP2O8}} Batteries Revealing Rate-Dependent Discharge Mechanism},
  author = {Kirshenbaum, Kevin and Bock, David C. and Lee, Chia-Ying and Zhong, Zhong and Takeuchi, Kenneth J. and Marschilok, Amy C. and Takeuchi, Esther S.},
  year = {2015},
  volume = {347},
  doi = {10.1126/science.1257289},
  file = {/Users/shyue/Zotero/storage/74FXIVDY/2015 - Kirshenbaum et al. - Science.pdf},
  journal = {Science},
  number = {6218}
}

@article{kitajouNovelSynthesisElectrochemical2012,
  title = {Novel {{Synthesis}} and {{Electrochemical Properties}} of {{Perovskite}}-Type {{NaFeF3}} for a {{Sodium}}-{{Ion Battery}}},
  author = {Kitajou, Ayuko and Komatsu, Hideyuki and Chihara, Kuniko and Gocheva, Irina D. and Okada, Shigeto and Yamaki, Jun-ichi},
  year = {2012},
  month = sep,
  volume = {198},
  pages = {389--392},
  issn = {03787753},
  abstract = {Highly crystallized perovskite-type NaFeF3 has been investigated as the cathode for sodium-ion batteries through the roll-quench method. In the charge\textendash discharge measurement, the first discharge capacity was 197 mAh g-1 at a rate of 0.076 mA cm-2 between 1.5 V and 4.5 V. Reversible Fe2+/Fe3+ redox reaction on cycle was confirmed by XPS. The ex situ XRD measurements for charged or discharged NaFeF3 pellets revealed the reversible vibration on cycle, due to the structure strength and flexibility of the corner-sharing matrix. The peak intensities of (1 1 2) and (0 0 4) were changed with accompanying insertion/extraction of sodium, suggesting the extracted sodium has returned to the original 4c site on discharge.},
  journal = {Journal of Power Sources},
  keywords = {roll-quench method,sodium-ion battery,transition-metal fluoride}
}

@article{kitauraAllSolidStateLithiumSecondary2010,
  title = {All-{{Solid}}-{{State Lithium Secondary Batteries Using LiMn}}[Sub 2]{{O}}[Sub 4] {{Electrode}} and {{Li}}[Sub 2]{{S}}\textendash{{P}}[Sub 2]{{S}}[Sub 5] {{Solid Electrolyte}}},
  author = {Kitaura, Hirokazu and Hayashi, Akitoshi and Tadanaga, Kiyoharu and Tatsumisago, Masahiro},
  year = {2010},
  volume = {157},
  pages = {A407},
  issn = {00134651},
  doi = {10.1149/1.3298441},
  file = {/Users/shyue/Zotero/storage/TIFDGPVX/2010 - Kitaura et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {4}
}

@article{klenkFinitesizeEffectsMolecular2016,
  title = {Finite-Size Effects on the Molecular Dynamics Simulation of Fast-Ion Conductors: {{A}} Case Study of Lithium Garnet Oxide {{Li7La3Zr2O12}}},
  author = {Klenk, Matthew J. and Lai, Wei},
  year = {2016},
  volume = {289},
  pages = {143--149},
  issn = {01672738},
  doi = {10.1016/j.ssi.2016.03.002},
  file = {/Users/shyue/Zotero/storage/Q2ERZAP6/2016 - Klenk, Lai - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {Fast-ion conductors,Finite-size effect,Haven ratio,Molecular dynamics,Thermodynamic factor}
}

@article{klenkLocalStructureDynamics2015,
  title = {Local Structure and Dynamics of Lithium Garnet Ionic Conductors: Tetragonal and Cubic {{Li}} 7 {{La}} 3 {{Zr}} 2 {{O}} 7},
  author = {Klenk, Matthew and Lai, Wei},
  year = {2015},
  volume = {17},
  pages = {8758--8768},
  issn = {1463-9076},
  doi = {10.1039/C4CP05690F},
  file = {/Users/shyue/Zotero/storage/TD6LV79S/2015 - Klenk, Lai - Phys. Chem. Chem. Phys.pdf},
  journal = {Phys. Chem. Chem. Phys.},
  number = {14}
}

@article{kleppaHighTemperatureCalorimetry1988,
  title = {High {{Temperature Calorimetry}} of {{Sulfide Systems}}},
  author = {Kleppa, O J and Sciences, Geophysical},
  year = {1988},
  pages = {172--179},
  file = {/Users/shyue/Zotero/storage/BEXWTPPB/1988 - Kleppa, Sciences - Unknown.pdf}
}

@article{klimesVanWaalsDensity2011,
  title = {Van Der {{Waals}} Density Functionals Applied to Solids},
  author = {Klime{\v s}, Ji{\v r}{\'i} and Bowler, David and Michaelides, Angelos},
  year = {2011},
  month = may,
  volume = {83},
  pages = {1--13},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.83.195131},
  abstract = {The van der Waals density functional (vdW-DF) of M. Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an improved description of systems held by dispersion forces has been demonstrated in the literature. However, despite many applications, standard general tests on a broad range of materials including traditional ``hard''matter such asmetals, ionic compounds, and insulators are lacking. Such tests are important not least because many of the applications of the vdW-DF method focus on the adsorption of atoms and molecules on the surfaces of solids. Here we calculate the lattice constants, bulk moduli, and atomization energies for a range of solids using the original vdW-DF and several of its offspring.We find that the original vdW-DF overestimates lattice constants in a similar manner to how it overestimates binding distances for gas-phase dimers. However, some of the modified vdW functionals lead to average errors which are similar to those of PBE or better. Likewise, atomization energies that are slightly better than from PBE are obtained from the modified vdW-DFs. Although the tests reported here are for hard solids, not normally materials for which dispersion forces are thought to be important, we find a systematic improvement in cohesive properties for the alkali metals and alkali halides when nonlocal correlations are accounted for.},
  journal = {Physical Review B},
  number = {19}
}

@book{klintenbergElectronicStructureProject,
  title = {Electronic {{Structure Project}}},
  author = {Klintenberg, Mattias}
}

@article{knauthInorganicSolidLi2009,
  title = {Inorganic Solid {{Li}} Ion Conductors: {{An}} Overview},
  author = {Knauth, Philippe},
  year = {2009},
  month = jun,
  volume = {180},
  pages = {911--916},
  issn = {01672738},
  doi = {10.1016/j.ssi.2009.03.022},
  abstract = {This short review presents the state-of-the-art knowledge on crystalline, composite and amorphous inorganic solid lithium ion conductors, which are of interest as potential solid electrolytes in lithium batteries and might replace the currently used polymeric lithium ion conductors. The discussion of crystalline Li ion conductors includes perovskite-type Lithium Lanthanum Titanates, NASICON-type, LiSICON- and Thio-LiSICON-type Li ion conductors, as well as garnet-type Li ion conducting oxides. The part on composite Li ion conductors discusses materials containing oxides and mesoporous oxides. In theamorphous Li ion conductor part,mechanical attrition of Li compounds, oxide and sulfide-based glasses as well as LIPON and related systems are presented.},
  file = {/Users/shyue/Zotero/storage/EF8UMMQZ/2009 - Knauth - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  number = {14-16}
}

@article{kobayashiAllSolidstateBattery2008,
  title = {All Solid-State Battery with Sulfur Electrode and Thio-{{LISICON}} Electrolyte},
  author = {Kobayashi, Takeshi and Imade, Yuki and Shishihara, Daisuke and Homma, Kenji and Nagao, Miki and Watanabe, Ryota and Yokoi, Toshiyuki and Yamada, Atsuo and Kanno, Ryoji and Tatsumi, Takashi},
  year = {2008},
  month = aug,
  volume = {182},
  pages = {621--625},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2008.03.030},
  file = {/Users/shyue/Zotero/storage/CI7K52KX/2008 - Kobayashi et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  number = {2}
}

@article{kobayashiComparativeStudyLithium2007,
  title = {Comparative Study of Lithium Secondary Batteries Using Nonvolatile Safety Electrolytes},
  author = {Kobayashi, Y and Mita, Y and Seki, S and Ohno, Y and Miyashiro, H and Terada, N},
  year = {2007},
  volume = {154},
  pages = {677--681},
  doi = {10.1149/1.2736646},
  file = {/Users/shyue/Zotero/storage/E7RXXKLZ/2007 - Kobayashi et al. - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society},
  number = {7}
}

@article{kobayashiInterfacialReactionsElectrode2008,
  title = {Interfacial Reactions at Electrode/Electrolyte Boundary in All Solid-State Lithium Battery Using Inorganic Solid Electrolyte, Thio-{{LISICON}}},
  author = {Kobayashi, T and Yamada, a and Kanno, R},
  year = {2008},
  month = jun,
  volume = {53},
  pages = {5045--5050},
  issn = {00134686},
  doi = {10.1016/j.electacta.2008.01.071},
  file = {/Users/shyue/Zotero/storage/EFVJTKWU/2008 - Kobayashi, Yamada, Kanno - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {all solid-state battery,solid electrolyte interface,thio-lisicon},
  number = {15}
}

@article{kochIntrinsicAnodicStability1996,
  title = {The {{Intrinsic Anodic Stability}} of {{Several Anions Comprising Solvent}}-{{Free Ionic Liquids}}},
  author = {Koch, VR and Dominey, LA and Nanjundiah, C},
  year = {1996},
  volume = {143},
  pages = {798--803},
  file = {/Users/shyue/Zotero/storage/QY396GXR/1996 - Koch, Dominey, Nanjundiah - Journal of the Electrochemical Society.pdf},
  journal = {Journal of the Electrochemical Society}
}

@article{koerverCapacityFadeSolidState2017,
  title = {Capacity {{Fade}} in {{Solid}}-{{State Batteries}}: {{Interphase Formation}} and {{Chemomechanical Processes}} in {{Nickel}}-{{Rich Layered Oxide Cathodes}} and {{Lithium Thiophosphate Solid Electrolytes}}},
  author = {Koerver, Raimund and Ayg{\"u}n, Isabel and {Leichtwei{\textbackslash}s s}, Thomas and Dietrich, Christian and Zhang, Wenbo and Binder, Jan O. and Hartmann, Pascal and Zeier, Wolfgang G. and Janek, J{\"u}rgen},
  year = {2017},
  month = jun,
  pages = {acs.chemmater.7b00931},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b00931},
  file = {/Users/shyue/Zotero/storage/27H7XGA8/2017 - Koerver et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{koerverChemomechanicalExpansionLithium2018,
  title = {Chemo-Mechanical Expansion of Lithium Electrode Materials \textendash{} on the Route to Mechanically Optimized All-Solid-State Batteries},
  author = {Koerver, Raimund and Zhang, Wenbo and {de Biasi}, Lea and Schweidler, Simon and Kondrakov, Aleksandr O. and Kolling, Stefan and Brezesinski, Torsten and Hartmann, Pascal and Zeier, Wolfgang G. and Janek, J{\"u}rgen},
  year = {2018},
  volume = {11},
  pages = {2142--2158},
  issn = {1754-5692},
  doi = {10.1039/C8EE00907D},
  abstract = {The volume effects of electrode materials can cause local stress development, contact loss and particle cracking in the rigid environment of a solid-state battery.},
  journal = {Energy \& Environmental Science},
  number = {8}
}

@article{kofstadDefectsTransportProperties1995,
  title = {Defects and Transport Properties of Metal Oxides},
  author = {Kofstad, Per},
  year = {1995},
  month = aug,
  volume = {44},
  pages = {3--27},
  issn = {0030-770X},
  doi = {10.1007/BF01046721},
  abstract = {The paper gives an overview of different types of defects and defect structures in metal oxides and transport properties such as diffusion and electrical conductivity. Point defects (vacancies, interstitials, impurity and dopant ions, hydrogen ions, a.o.) and corresponding defect structures are described by defect equations and equilibria. Oxides of common use metals and which are of particular interest in many aspects of high-temperature oxidation of metals, e.g., cobalt and nickel oxides, chromia, alumina and silica, are used as examples in describing defect structures and transport properties.},
  file = {/Users/shyue/Zotero/storage/4MUWEE5L/1995 - Kofstad - Oxidation of Metals.pdf},
  journal = {Oxidation of Metals},
  keywords = {Chemistry and Materials Science},
  number = {1-2}
}

@article{kohnDensityFunctionalTheory1996,
  title = {Density {{Functional Theory}} of {{Electronic Structure}}},
  author = {Kohn, W. and Becke, A. D. and Parr, R. G.},
  year = {1996},
  volume = {100},
  pages = {12974--12980},
  issn = {0022-3654},
  doi = {10.1021/jp960669l},
  abstract = {Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based on the electron density distribution n(r), instead of the many-electron wave function {$\Psi$}(r1,r2,r3,...). Having been widely used for over 30 years by physicists working on the electronic structure of solids, surfaces, defects, etc., it has more recently also become popular with theoretical and computational chemists. The present article is directed at the chemical community. It aims to convey the basic concepts and breadth of applications: the current status and trends of approximation methods (local density and generalized gradient approximations, hybrid methods) and the new light which DFT has been shedding on important concepts like electronegativity, hardness, and chemical reactivity index.},
  journal = {The Journal of Physical Chemistry},
  number = {31}
}

@article{kohnSelfConsistentEquationsIncluding1965,
  title = {Self-{{Consistent Equations Including Exchange}} and {{Correlation Effects}}},
  author = {Kohn, W and Sham, L J},
  year = {1965},
  volume = {140},
  pages = {A1133},
  doi = {10.1103/PhysRev.140.A1133},
  abstract = {From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and \{Hartree-Fock\} equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. \{(The\} exchange portion of our effective potential differs from that due to Slater by a factor of 2 / 3.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.},
  file = {/Users/shyue/Zotero/storage/XNZE7JA9/1965 - Kohn, Sham - Physical Review.pdf},
  journal = {Physical Review}
}

@article{kojimaOrganometalHalidePerovskites2009,
  title = {Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells},
  author = {Kojima, Akihiro and Teshima, Kenjiro and Shirai, Yasuo and Miyasaka, Tsutomu},
  year = {2009},
  volume = {131},
  pages = {6050--6051},
  issn = {00027863},
  doi = {10.1021/ja809598r},
  abstract = {Two organolead halide perovskite nanocrystals, CH(3)NH(3)PbBr(3) and CH(3)NH(3)PbI(3), were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells. When self-assembled on mesoporous TiO(2) films, the nanocrystalline perovskites exhibit strong band-gap absorptions as semiconductors. The CH(3)NH(3)PbI(3)-based photocell with spectral sensitivity of up to 800 nm yielded a solar energy conversion efficiency of 3.8\%. The CH(3)NH(3)PbBr(3)-based cell showed a high photovoltage of 0.96 V with an external quantum conversion efficiency of 65\%.},
  journal = {Journal of the American Chemical Society},
  number = {17},
  pmid = {19366264}
}

@article{kokalSolGelSynthesis2012,
  title = {Sol\textendash Gel Synthesis and Lithium Ion Conduction Properties of Garnet-Type {{Li6BaLa2Ta2O12}}},
  author = {Kokal, I. and Ramanujachary, K.V. and Notten, P.H.L. and Hintzen, H.T.},
  year = {2012},
  month = aug,
  volume = {47},
  pages = {1932--1935},
  issn = {00255408},
  doi = {10.1016/j.materresbull.2012.04.032},
  file = {/Users/shyue/Zotero/storage/P3UAAU8G/2012 - Kokal et al. - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  keywords = {a,b,c,gel chemistry,impedance spectroscopy,inorganic compounds,sol},
  number = {8}
}

@article{kolmogorovThermodynamicStabilitiesTernary2008,
  title = {Thermodynamic Stabilities of Ternary Metal Borides: {{An}} Ab Initio Guide for Synthesizing Layered Superconductors},
  author = {Kolmogorov, Aleksey and Calandra, Matteo and Curtarolo, Stefano},
  year = {2008},
  month = sep,
  volume = {78},
  pages = {1--9},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.78.094520},
  abstract = {Density-functional theory calculations have been used to identify stable layered Li-M-B crystal structure phases derived from a recently proposed binary metal-sandwich MS lithium monoboride superconductor. We show that the MS lithium monoboride gains in stability when alloyed with electron-rich metal diborides; the resulting ordered Li21-xMxB2 ternary phases may form under normal synthesis conditions in a wide concentration range of x for a number of group-III-V metals M. In an effort to preselect compounds with the strongest electron-phonon coupling we examine the softening of the in-plane boron phonon mode at in a large class of metal borides. Our results reveal interesting general trends for the frequency of the in-plane boron phonon modes as a function of the boron-boron bond length and the valence of the metal. One of the candidates with a promise to be an MgB2-type superconductor, Li2AlB4, has been examined in more detail: According to our ab initio calculations of the phonon dispersion and the electron-phonon coupling , the compound should have a critical temperature of 4 K.},
  file = {/Users/shyue/Zotero/storage/YRX2ACWJ/2008 - Kolmogorov, Calandra, Curtarolo - Physical Review B.pdf},
  journal = {Physical Review B},
  number = {9}
}

@article{komabaElectrochemicalInsertionLi2010,
  title = {Electrochemical {{Insertion}} of {{Li}} and {{Na Ions}} into {{Nanocrystalline Fe}}[Sub 3]{{O}}[Sub 4] and {$\alpha$}-{{Fe}}[Sub 2]{{O}}[Sub 3] for {{Rechargeable Batteries}}},
  author = {Komaba, Shinichi and Mikumo, Takashi and Yabuuchi, Naoaki and Ogata, Atsushi and Yoshida, Hiromi and Yamada, Yasuhiro},
  year = {2010},
  volume = {157},
  pages = {A60},
  issn = {00134651},
  doi = {10.1149/1.3254160},
  abstract = {Fe3O4 powders with different particle sizes on average 400, 100, and 10 nm were prepared and characterized by X-ray diffraction, transmission electron microscopy, M\"ossbauer spectroscopy, and electrochemical methods. To examine the electrochemical activity of Fe3O4 in relation to the particle size effect, galvanostatic cycling tests in aprotic electrolytes containing lithium or sodium ions were conducted. The electrochemical activity was significantly enhanced as the mean particle size decreased. The nanocrystallized Fe3O4 10 nm prepared by precipitation method delivered 190 mA h g-1 of the rechargeable capacity in the voltage range of 2\textendash 3 V in a lithium-ion containing electrolyte, whereas the 400 and 100 nm Fe3O4 powders showed 10 and 80 mA h g-1 of the rechargeable capacity, respectively. An ex situ X-ray diffraction study for the electrochemically cycled samples suggested the partly reversible Fe ion migration from the tetrahedral sites to the octahedral sites with a retained spinel framework structure. The nanocrystallized Fe3O4 as well as -Fe2O3 were highly electrochemically active in the sodium salt electrolyte. The rechargeable capacity of 160 or 170 mA h g-1 with excellent capacity retention was obtained for nanocrystalline Fe3O4 or -Fe2O3, respectively.},
  file = {/Users/shyue/Zotero/storage/H3F9UJUS/2010 - Komaba et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{komabaElectrochemicalIntercalationActivity2010,
  title = {Electrochemical Intercalation Activity of Layered {{NaCrO2}} vs. {{LiCrO2}}},
  author = {Komaba, Shinichi and Takei, Chikara and Nakayama, Tetsuri and Ogata, Atsushi and Yabuuchi, Naoaki},
  year = {2010},
  month = mar,
  volume = {12},
  pages = {355--358},
  issn = {13882481},
  doi = {10.1016/j.elecom.2009.12.033},
  file = {/Users/shyue/Zotero/storage/6U8VFXV8/2010 - Komaba et al. - Electrochemistry Communications.pdf},
  journal = {Electrochemistry Communications},
  number = {3}
}

@article{komabaElectrochemicallyReversibleSodium2009,
  title = {Electrochemically Reversible Sodium Intercalation of Layered {{NaNi0}}.{{5Mn0}}.{{5O2}} and {{NaCrO2}}.},
  author = {Komaba, S and Nakayama, T and Ogata, A and Shimizu, T and Takei, C and Takada, S and Hokura, A and Nakai, I},
  year = {2009},
  volume = {16},
  pages = {43--55},
  issn = {1938-5862},
  doi = {10.1149/1.3112727},
  abstract = {Electrochem. activities of NaNi0.5Mn0.5O2 and NaCrO2, having the analogous layered structure to LiCoO2, were investigated in 1 mol dm-3 NaClO4 propylene carbonate at room temp. Almost all sodium ions were extd. from the NaNi0.5Mn0.5O2 and NaCrO2 electrodes by galvanostatic oxidn. to 4.5 V accompanied with several phase transitions. Layered NaNi0.5Mn0.5O2 electrode showed a highly reversible capacity of 185 mAh g-1 as pos. electrode in Na cell in the potential region between 2.5 and 4.5 V vs. Na. A NaCrO2 electrode was hardly electroactive after oxidn. up to 4.5 V. When galvanostatic cycling was carried in the limited potential domain between 2 and 3.5 V, both electrodes showed discharge capacities of 100 - 120 mAh g-1 with satisfactory capacity retention. Layered LiCrO2 (R-3m) and NaCrO2 (R-3m) possess the quite similar crystal structures and the same transition metal, nevertheless they were inactive and active in Li and Na cells, resp. [on SciFinder(R)]},
  file = {/Users/shyue/Zotero/storage/8FE4FPBK/2009 - Komaba et al. - ECS Transactions(2).pdf},
  journal = {ECS Transactions},
  keywords = {oxide layer electrochem reversible sodium intercal,sodium chromium oxide sodium nickel manganese oxid},
  number = {42, Intercalation Compounds for Energy Conversion and Storage Devices}
}

@article{komabaElectrochemicalNaInsertion2011,
  title = {Electrochemical {{Na Insertion}} and {{Solid Electrolyte Interphase}} for {{Hard}}-{{Carbon Electrodes}} and {{Application}} to {{Na}}-{{Ion Batteries}}},
  author = {Komaba, Shinichi and Murata, Wataru and Ishikawa, Toru and Yabuuchi, Naoaki and Ozeki, Tomoaki and Nakayama, Tetsuri and Ogata, Atsushi and Gotoh, Kazuma and Fujiwara, Kazuya},
  year = {2011},
  month = oct,
  volume = {21},
  pages = {3859--3867},
  issn = {1616301X},
  doi = {10.1002/adfm.201100854},
  abstract = {Recently, lithium-ion batteries have been attracting more interest for use in automotive applications. Lithium resources are confi rmed to be unevenly distributed in South America, and the cost of the lithium raw materials has roughly doubled from the fi rst practical application in 1991 to the present and is increasing due to global demand for lithium-ion accumulators. Since the electrochemical equivalent and standard potential of sodium are the most advantageous after lithium, sodium based energy storage is of great interest to realize lithium-free high energy and high voltage batteries. However, to the best of our knowledge, there have been no successful reports on electrochemical sodium insertion materials for battery applications; the major challenge is the negative electrode and its passivation. In this study, we achieve high capacity and excellent reversibility sodium-insertion performance of hard-carbon and layered NaNi 0.5 Mn 0.5 O 2 electrodes in propylene carbonate electrolyte solutions. The structural change and passivation for hard-carbon are investigated to study the reversible sodium insertion. The 3-volt secondary Na-ion battery possessing environmental and cost friendliness, Na + -shuttlecock hard-carbon/NaNi 0.5 Mn 0.5 O 2 cell, demonstrates steady cycling performance as next generation secondary batteries and an alternative to Li-ion batteries},
  file = {/Users/shyue/Zotero/storage/HG32D3AQ/2011 - Komaba et al. - Advanced Functional Materials(2).pdf;/Users/shyue/Zotero/storage/UJ7P89AM/2011 - Komaba et al. - Advanced Functional Materials.pdf},
  journal = {Advanced Functional Materials},
  number = {20}
}

@article{komabaFluorinatedEthyleneCarbonate2011,
  title = {Fluorinated Ethylene Carbonate as Electrolyte Additive for Rechargeable {{Na}} Batteries.},
  author = {Komaba, Shinichi and Ishikawa, Toru and Yabuuchi, Naoaki and Murata, Wataru and Ito, Atsushi and Ohsawa, Yasuhiko},
  year = {2011},
  month = nov,
  volume = {3},
  pages = {4165--8},
  issn = {1944-8252},
  abstract = {Fluoroethylene carbonate is an efficient electrolyte additive to improve the reversibility of electrochemical sodium insertion for hard-carbon and NaNi(1/2)Mn(1/2)O(2) electrodes in aprotic Na cells. The additive is also capable of the electrochemical deposition/dissolution of metallic Na with higher reversibility because of improved passivation and suppression of side reactions between Na metal and propylene carbonate solution containing Na salts.},
  journal = {ACS applied materials \& interfaces},
  number = {11}
}

@article{komabaStudyReversibleElectrode2012,
  title = {Study on the {{Reversible Electrode Reaction}} of {{Na1}}-{{xNi0}}.{{5Mn0}}.{{5O2}} for a {{Rechargeable Sodium}}-{{Ion Battery}}},
  author = {Komaba, Shinichi and Yabuuchi, Naoaki and Nakayama, Tetsuri and Ogata, Atsushi and Ishikawa, Toru and Nakai, Izumi},
  year = {2012},
  volume = {51},
  pages = {6211--6220},
  file = {/Users/shyue/Zotero/storage/SBW825TP/2012 - Komaba et al. - Inorganic chemistry.pdf},
  journal = {Inorganic chemistry}
}

@article{komatsuSolidSolutionDomains2015,
  title = {Solid {{Solution Domains}} at {{Phase Transition Front}} of {{Li}} x {{Ni}} 0.5 {{Mn}} 1.5 {{O}} 4},
  author = {Komatsu, Hideyuki and Arai, Hajime and Koyama, Yukinori and Sato, Kenji and Kato, Takeharu and Yoshida, Ryuji and Murayama, Haruno and Takahashi, Ikuma and Orikasa, Yuki and Fukuda, Katsutoshi and Hirayama, Tsukasa and Ikuhara, Yuichi and Ukyo, Yoshio and Uchimoto, Yoshiharu and Ogumi, Zempachi},
  year = {2015},
  month = jun,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201500638},
  file = {/Users/shyue/Zotero/storage/4CFY6KVG/2015 - Komatsu et al. - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{komsaComparisonVariousFinitesize2012,
  title = {Comparison between Various Finite-Size Supercell Correction Schemes for Charged Defect Calculations},
  author = {Komsa, Hannu Pekka and Rantala, Tapio and Pasquarello, Alfredo},
  year = {2012},
  volume = {407},
  pages = {3063--3067},
  issn = {09214526},
  doi = {10.1016/j.physb.2011.08.028},
  abstract = {We present a comparison of the most common finite-size supercell correction schemes for charged defects in density functional theory calculations. Considered schemes include those proposed by Makov and Payne (MP), Lany and Zunger (LZ), and Freysoldt, Neugebauer, and Van de Walle (FNV). The role of the potential alignment is also assessed. Supercells of various sizes are considered and the corrected formation energies are compared to the values obtained by extrapolation to large supercells. For defects with localized charge distributions, we generally find that the FNV scheme slightly improves upon the LZ one, while the MP scheme generally overcorrects except for point-charge-like defects. We also encountered more complex situations in which the extrapolated values do not coincide. Inspection of the defect electronic structure indicates that this occurs when the defect Kohn-Sham states are degenerate with band-edge states of the host. \textcopyright{} 2011 Elsevier B.V. All rights reserved.},
  file = {/Users/shyue/Zotero/storage/VUUVNXE3/2012 - Komsa, Rantala, Pasquarello - Physica B Condensed Matter.pdf},
  journal = {Physica B: Condensed Matter},
  keywords = {Defect,DFT,Finite-size supercell},
  number = {15}
}

@article{kondoMicrostructureRecognitionUsing2017,
  title = {Microstructure {{Recognition Using Convolutional Neural Networks}} for {{Prediction}} of {{Ionic Conductivity}} in {{Ceramics}}},
  author = {Kondo, Ruho and Yamakawa, Shunsuke and Masuoka, Yumi and Tajima, Shin and Asahi, Ryoji},
  year = {2017},
  issn = {13596454},
  doi = {10.1016/j.actamat.2017.09.004},
  file = {/Users/shyue/Zotero/storage/PG95LHWH/2017 - Kondo et al. - Acta Materialia.pdf},
  journal = {Acta Materialia},
  keywords = {EBSD,Image ana,Microstructure,Superionic conductor}
}

@article{kondoNewLithiumIon1992,
  title = {New Lithium Ion Conductors Based on {{Li2S}}-{{SiS2}} System},
  author = {Kondo, S and Takada, K and Yamamura, Y},
  year = {1992},
  volume = {53-56},
  pages = {1183--1186},
  file = {/Users/shyue/Zotero/storage/QGSRE4TZ/1992 - Kondo, Takada, Yamamura - Solid State Ionics.pdf},
  journal = {Solid State Ionics}
}

@article{kongCTMEAMInteratomicPotential2017,
  title = {{{CT}}-{{MEAM}} Interatomic Potential of the {{Li}}-{{Ni}}-{{O}} Ternary System for {{Li}}-Ion Battery Cathode Materials},
  author = {Kong, Fantai and Longo, Roberto C. and Liang, Chaoping and Yeon, Dong-Hee and Zheng, Yongping and Park, Jin-Hwan and Doo, Seok-Gwang and Cho, Kyeongjae},
  year = {2017},
  volume = {127},
  pages = {128--135},
  issn = {09270256},
  doi = {10.1016/j.commatsci.2016.10.030},
  file = {/Users/shyue/Zotero/storage/MQENFVGL/2017 - Kong et al. - Computational Materials Science.pdf},
  journal = {Computational Materials Science},
  keywords = {large scale simulation}
}

@article{kongLithiumArgyroditesPhosphorus2010,
  title = {Lithium Argyrodites with Phosphorus and Arsenic: Order and Disorder of Lithium Atoms, Crystal Chemistry, and Phase Transitions.},
  author = {Kong, Shiao-Tong and Deiseroth, Hans-J{\"o}rg and Reiner, Christof and G{\"u}n, Ozg{\"u}l and Neumann, Elmar and Ritter, Clemens and Zahn, Dirk},
  year = {2010},
  month = mar,
  volume = {16},
  pages = {2198--206},
  issn = {1521-3765},
  doi = {10.1002/chem.200902470},
  abstract = {Crystal chemical data of high- (HT) and low-temperature (LT) modifications of lithium argyrodites with the compositions Li(7)PCh(6) (Ch=S, Se), Li(6)PCh(5)X (X=Cl, Br, I), Li(6)AsS(5)Br, and Li(6)AsCh(5)I (Ch=S, Se) based on single-crystal, powder X-ray (113 K\textbackslash textlessT\textbackslash textless503 K) and neutron measurements (5 K\textbackslash textlessT\textbackslash textless293 K) are presented. In the HT modifications, the Li atoms are strongly disordered over a fraction of the available tetrahedral holes, whereas in the LT modifications they occupy ordered crystallographic positions with a pronounced site preference that is analysed on a crystal chemical basis. The Ch/X partial structures remain nearly unchanged upon the reversible phase transitions. Crystal chemical and crystallographic relations between HT and LT modifications based on the Frank-Kasper model of tetrahedral close packing are discussed. X-ray single-crystal data for HT-Li(6)PS(5)I show the electron density of the disordered Li to be smeared out over an extended region preferably inside face-sharing double tetrahedra. A series of temperature-dependent powder neutron data for Li(6)PS(5)I gives clear evidence for an HT/LT phase transition at approximately 175 K with an ordering of the Li atoms in different polyhedra with coordination numbers between three and four.},
  file = {/Users/shyue/Zotero/storage/G5LGMF9R/2010 - Kong et al. - Chemistry (Weinheim an der Bergstrasse, Germany)(2).pdf},
  journal = {Chemistry (Weinheim an der Bergstrasse, Germany)},
  keywords = {argyrodite,crystal,crystal growth,engineering,lithium,phase transitions},
  number = {7},
  pmid = {20066696}
}

@article{kongStructuralCharacterisationLi2010,
  title = {Structural Characterisation of the {{Li}} Argyrodites {{Li7PS6}} and {{Li7PSe6}} and Their Solid Solutions: Quantification of Site Preferences by {{MAS}}-{{NMR}} Spectroscopy.},
  author = {Kong, Shiao Tong and G{\"u}n, Ozg{\"u}l and Koch, Barbara and Deiseroth, Hans J{\"o}rg and Eckert, Hellmut and Reiner, Christof},
  year = {2010},
  month = may,
  volume = {16},
  pages = {5138--47},
  issn = {1521-3765},
  doi = {10.1002/chem.200903023},
  abstract = {Li(7)PS(6) and Li(7)PSe(6) belong to a class of new solids that exhibit high Li(+) mobility. A series of quaternary solid solutions Li(7)PS(6-x)Se(x) (0 \textbackslash textless or = x \textbackslash textless or = 6) were characterised by X-ray crystallography and magic-angle spinning nuclear magnetic resonance (MAS-NMR) spectroscopy. The high-temperature (HT) modifications were studied by single-crystal investigations (both F43m, Z=4, Li(7)PS(6): a=9.993(1) A, Li(7)PSe(6): a=10.475(1) A) and show the typical argyrodite structures with strongly disordered Li atoms. HT-Li(7)PS(6) and HT-Li(7)PSe(6) transform reversibly into low-temperature (LT) modifications with ordered Li atoms. X-ray powder diagrams show the structures of LT-Li(7)PS(6) and LT-Li(7)PSe(6) to be closely related to orthorhombic LT-alpha-Cu(7)PSe(6). Single crystals of the LT modifications are not available due to multiple twinning and formation of antiphase domains. The gradual substitution of S by Se shows characteristic site preferences closely connected to the functionalities of the different types of chalcogen atoms (S, Se). High-resolution solid-state (31)P NMR is a powerful method to differentiate quantitatively between the distinct (PS(4-n)Se(n))(3-) local environments. Their population distribution differs significantly from a statistical scenario, revealing a pronounced preference for P-S over P-Se bonding. This preference, shown for the series of LT samples, can be quantified in terms of an equilibrium constant specifying the melt reaction Se(P)+S(2-) \textbackslash textless==\textbackslash textgreaterS(P)+Se(2-), prior to crystallisation. The (77)Se MAS-NMR spectra reveal that the chalcogen distributions in the second and third coordination sphere of the P atoms are essentially statistical. The number of crystallographically independent Li atoms in both LT modifications was analysed by means of (6)Li\{(7)Li\} cross polarisation magic angle spinning (CPMAS).},
  file = {/Users/shyue/Zotero/storage/8V5JIR2T/2010 - Kong et al. - Chemistry (Weinheim an der Bergstrasse, Germany).pdf},
  journal = {Chemistry (Weinheim an der Bergstrasse, Germany)},
  keywords = {argyrodites,chalco-,gens,lithium,nmr spectroscopy,phase transitions,phosphorus,structure elucidation},
  number = {17},
  pmid = {20349468}
}

@article{korthLargescaleVirtualHighthroughput2014,
  title = {Large-Scale Virtual High-Throughput Screening for the Identification of New Battery Electrolyte Solvents: Evaluation of Electronic Structure Theory Methods.},
  author = {Korth, Martin},
  year = {2014},
  month = may,
  volume = {16},
  pages = {7919--26},
  issn = {1463-9084},
  doi = {10.1039/c4cp00547c},
  abstract = {The performance of semi-empirical quantum mechanical (SQM), density functional theory (DFT) and wave function theory (WFT) methods is evaluated for the purpose of screening a large number of molecular structures with respect to their electrochemical stability to identify new battery electrolyte solvents. Starting from 100,000 database entries and based on more than 46,000 DFT calculations, 83 candidate molecules are identified and then used for benchmarking lower-level computational models (SQM, DFT) with respect to higher-level WFT reference data. A combination of SQM and WFT methods is suggested as a screening strategy at the electronic structure theory level. Using a subset of over 11,000 typical organic molecules and based on over 22,000 high-level WFT calculations, several simple models are tested for the prediction of ionization potentials (IPs) and electron affinities (EAs). Reference data are made available for the development of more sophisticated QSPR models.},
  file = {/Users/shyue/Zotero/storage/75GN2RYM/2014 - Korth - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  number = {17},
  pmid = {24647623}
}

@article{kosovaSurfaceChemistryStudy2008,
  title = {Surface Chemistry Study of {{LiCoO2}} Coated with Alumina},
  author = {Kosova, Nina and Devyatkina, Evgeniya and Slobodyuk, Arseny and Kaichev, Vasily},
  year = {2008},
  month = sep,
  volume = {179},
  pages = {1745--1749},
  issn = {01672738},
  doi = {10.1016/j.ssi.2008.02.013},
  file = {/Users/shyue/Zotero/storage/94PKNILN/2008 - Kosova et al. - Solid State Ionics.pdf},
  journal = {Solid State Ionics},
  keywords = {al 2 o 3,coating,cycling,licoo 2,nmr,xps},
  number = {27-32}
}

@article{kostiuchenkoImpactLatticeRelaxations2019,
  title = {Impact of Lattice Relaxations on Phase Transitions in a High-Entropy Alloy Studied by Machine-Learning Potentials},
  author = {Kostiuchenko, Tatiana and K{\"o}rmann, Fritz and Neugebauer, J{\"o}rg and Shapeev, Alexander},
  year = {2019},
  month = dec,
  volume = {5},
  pages = {55},
  issn = {2057-3960},
  doi = {10.1038/s41524-019-0195-y},
  file = {/Users/shyue/Zotero/storage/5MS6M76R/Kostiuchenko et al. - 2019 - Impact of lattice relaxations on phase transitions.pdf;/Users/shyue/Zotero/storage/YTXFC6E4/Kostiuchenko et al. - 2019 - Impact of lattice relaxations on phase transitions.pdf},
  journal = {npj Computational Materials},
  language = {en},
  number = {1}
}

@article{kowalczkLiairBatteriesClassic2007,
  title = {Li-Air Batteries: {{A}} Classic Example of Limitations Owing to Solubilities},
  author = {Kowalczk, Ian and Read, Jeffery and Salomon, Mark},
  year = {2007},
  volume = {79},
  pages = {851--860},
  issn = {0033-4545},
  doi = {10.1351/pac200779050851},
  file = {/Users/shyue/Zotero/storage/TVLPRRK9/2007 - Kowalczk, Read, Salomon - Pure and Applied Chemistry.pdf},
  journal = {Pure and Applied Chemistry},
  keywords = {bunsen coefficient,li-air batteries,nonaqueous sol-,organic solvents,solubility},
  number = {5}
}

@article{kowalczykExcitationEnergiesStokes2013,
  title = {Excitation Energies and {{Stokes}} Shifts from a Restricted Open-Shell {{Kohn}}-{{Sham}} Approach.},
  author = {Kowalczyk, Tim and Tsuchimochi, Takashi and Chen, Po-Ta and Top, Laken and Van Voorhis, Troy},
  year = {2013},
  month = apr,
  volume = {138},
  pages = {164101},
  issn = {1089-7690},
  doi = {10.1063/1.4801790},
  abstract = {Restricted open-shell Kohn-Sham (ROKS) theory provides a powerful computational tool for calculating singlet excited state energies and dynamics. However, the possibility of multiple solutions to the ROKS equations - with the associated difficulty of automatically selecting the physically meaningful solution - limits its usefulness for intensive applications such as long-time Born-Oppenheimer molecular dynamics. We present an implementation of ROKS for excited states which prescribes the physically correct solution from an overlap criterion and guarantees that this solution is stationary, allowing for straightforward evaluation of nuclear gradients. The method is used to benchmark ROKS for vertical excitation energies of small and large organic dyes and for the calculation of Stokes shifts. With common density functional approximations, ROKS vertical excitation energies, and Stokes shifts show similar accuracy to those from time-dependent density functional theory and {$\Delta$}-self-consistent-field approaches. Advantages of the ROKS approach for excited state structure and molecular dynamics are discussed.},
  file = {/Users/shyue/Zotero/storage/AFV5I965/2013 - Kowalczyk et al. - The Journal of chemical physics.pdf},
  journal = {The Journal of chemical physics},
  keywords = {Molecular Dynamics Simulation,Quantum Theory},
  number = {16},
  pmid = {23635105}
}

@article{koyamaCrystalElectronicStructures2003,
  title = {Crystal and Electronic Structures of Superstructural {{Li1}}-x[{{Co1}}/{{3Ni1}}/{{3Mn1}}/3]{{O2}} (0{$\leq$}x{$\leq$}1)},
  author = {Koyama, Yukinori and Tanaka, Isao and Adachi, Hirohiko and Makimura, Yoshinari and Ohzuku, Tsutomu},
  year = {2003},
  month = jun,
  volume = {119-121},
  pages = {644--648},
  issn = {03787753},
  doi = {10.1016/S0378-7753(03)00194-0},
  abstract = {Crystal and electronic structures of two model crystals for Li[Co1/3Ni1/3Mn1/3]O2 have been investigated using first principles calculations. One is so-called superlattice model of [ p 3 p 3]R308-type in triangular lattice of sites and the other is piled-up model among CoO2, NiO2 and MnO2 slabs. For both models, the formal charges of Co, Ni and Mn are, respectively, estimated to be \th 3, \th 2 and \th 4 from the interatomic distances and electronic structures. The formation energy for a superlattice model is 0.17 eV while that for a piled-up model is \th 0.06 eV, indicating that Li[Co1/3Ni1/3Mn1/3]O2 having a [ p 3 p 3]R308-type superlattice can be prepared when the processing method is exploited. The solid-state redox reactions in a superlattice model are also calculated and predicted that the reaction in the ranges of 0 x 1=3, 1=3 x 2=3 and 2=3 x 1 in Li1x[Co1/3Ni1/3Mn1/3]O2 consists of Ni2\th/Ni3\th, Ni3\th/Ni4\th{} and Co3\th/Co4\th, respectively, with smaller change in unit-cell volume associated with lithium insertion reaction than those of LiCoO2, LiNiO2 and LiMnO2.},
  file = {/Users/shyue/Zotero/storage/CTF8R4KU/2003 - Koyama et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {3,3 mn 1,3 ni 1,co 1,crystal structure,electronic structure,li 1àx,nmc theory,o 2}
}

@article{koyamaSystematicResearchInsertion2004,
  title = {Systematic {{Research}} on {{Insertion Materials Based}} on {{Superlattice Models}} in a {{Phase Triangle}} of {{LiCoO}}[Sub 2]-{{LiNiO}}[Sub 2]-{{LiMnO}}[Sub 2]},
  author = {Koyama, Yukinori and Makimura, Yoshinari and Tanaka, Isao and Adachi, Hirohiko and Ohzuku, Tsutomu},
  year = {2004},
  volume = {151},
  pages = {A1499},
  issn = {00134651},
  doi = {10.1149/1.1783908},
  abstract = {The first-principles calculations on the lithium insertion materials have been done to give the rationale for materials research on advanced lithium-ion batteries. To apply the computational methods, the model crystals are constructed by assuming in-plane two-dimensional superlattices based on a-NaFeO2-type structure for three sides of a phase triangle of LiCoO2-LiNiO2-LiMnO2 . Model crystals consisting of a @2 3 2\# superlattice gives two transition metal elements in the ratio of 3 to 1 and a @A3 3 A3\#R30\textdegree{} superlattice model gives 2 to 1. For the ratio of 1 to 1, two model crystals are assumed, i.e., so-called ``straight'' and ``zigzag'' models. The first-principles calculations for these model crystals indicate that {$\sim$}i! LiCo12xNixO2 is a solid solution between LiCoO2 and LiNiO2 , {$\sim$}ii! LiCo12xMnxO2 is not expected to be a solid solution between LiCoO2 and LiMnO2 {$\sim$}unstable, phase separation is expected!, and {$\sim$}iii! LiNi12xMnxO2 is not a solid solution between LiNiO2 and LiMnO2 (LiNi1/2Mn1/2O2 is expected to be a stable phase!. Among these compounds calculated, LiNi1/2Mn1/2O2 having a layered structure may be a new compound consisting of Ni21 and Mn41 in their formal charges, which is neither a solid solution between LiNiO2 and LiMnO2 nor between NiO and Li2MnO3 . From these theoretical results, materials design toward the implementation of novel lithium insertion materials for advanced lithium-ion batteries is discussed.},
  file = {/Users/shyue/Zotero/storage/UFVEZ7CL/2004 - Koyama et al. - Journal of The Electrochemical Society(2).pdf;/Users/shyue/Zotero/storage/VSDREIEY/2004 - Koyama et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  keywords = {nmc theory},
  number = {9}
}

@article{kozenStabilizationLithiumMetal2017,
  title = {Stabilization of {{Lithium Metal Anodes}} by {{Hybrid Artificial Solid Electrolyte Interphase}}},
  author = {Kozen, Alexander C and Lin, Chuan-Fu and Zhao, Oliver and Lee, Sang Bok and Rubloff, Gary W. and Noked, Malachi},
  year = {2017},
  month = jul,
  pages = {acs.chemmater.7b01496},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b01496},
  abstract = {Li metal is among the most attractive anode materials for secondary batteries, with a theoretical specific capacity \textbackslash textgreater3800mAhg-1. However, its extremely low electrochemical potential is associated with high chemical reactivity that results in undesirable reduction of electrolyte species on the lithium surface, leading to spontaneous formation of a solid electrolyte interphase (SEI) with uncontrolled composition, morphology, and physicochemical properties. Here, we demonstrate a new approach to stabilize Li metal anodes using a hybrid organic/inorganic artificial solid electrolyte interphase (ASEI) deposited directly on the Li metal surface by self-healing electrochemical polymerization (EP), and atomic layer deposition (ALD). This hybrid protection layer is thin, flexible, ionically conductive, and electrically insulating. We show that Li metal protected by the hybrid protection layer gives rise to very stable cycling performance for over 300 cycles at current density 1 mA/cm2, and over 110 cycles at curre...},
  file = {/Users/shyue/Zotero/storage/QYQYZ5LP/2017 - Kozen et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{kramerTailoringMorphologyLiCoO2009,
  title = {Tailoring the {{Morphology}} of {{LiCoO}} 2 : {{A First Principles Study}}},
  author = {Kramer, Denis and Ceder, Gerbrand},
  year = {2009},
  month = aug,
  volume = {21},
  pages = {3799--3809},
  issn = {0897-4756},
  doi = {10.1021/cm9008943},
  file = {/Users/shyue/Zotero/storage/6KF5S489/2009 - Kramer, Ceder - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials},
  number = {16}
}

@article{krauseHiddenConnectivityNetworks2016,
  title = {Hidden {{Connectivity}} in {{Networks}} with {{Vulnerable Classes}} of {{Nodes}}},
  author = {Krause, Sebastian M.},
  year = {2016},
  volume = {6},
  pages = {041022},
  issn = {2160-3308},
  doi = {10.1103/PhysRevX.6.041022},
  file = {/Users/shyue/Zotero/storage/CCT8AWGV/2016 - Krause - Physical Review X.pdf},
  journal = {Physical Review X},
  keywords = {complex systems,statistical physics},
  number = {4}
}

@article{kraytsbergHigherStrongerBetter2012,
  title = {Higher, {{Stronger}}, {{Better}}\textbackslash ldots {{A Review}} of 5 {{Volt Cathode Materials}} for {{Advanced Lithium}}-{{Ion Batteries}}},
  author = {Kraytsberg, Alexander and {Ein-Eli}, Yair},
  year = {2012},
  month = jun,
  pages = {n/a--n/a},
  issn = {16146832},
  doi = {10.1002/aenm.201200068},
  file = {/Users/shyue/Zotero/storage/ZLUQS5QN/2012 - Kraytsberg, Ein-Eli - Advanced Energy Materials.pdf},
  journal = {Advanced Energy Materials}
}

@article{kraytsbergReviewLiairBatteriesOpportunities2010,
  title = {Review on {{Li}}-Air {{Batteries}}-{{Opportunities}}, {{Limitations}} and {{Perspective}}},
  author = {Kraytsberg, Alexander and {Ein-Eli}, Yair},
  year = {2010},
  month = sep,
  volume = {196},
  pages = {886--893},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2010.09.031},
  file = {/Users/shyue/Zotero/storage/V9MI9AQQ/2010 - Kraytsberg, Ein-Eli - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources}
}

@article{kresseEfficientIterativeSchemes1996,
  title = {Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set},
  author = {Kresse, G and Furthmuller, J},
  year = {1996},
  volume = {54},
  pages = {11169--11186},
  abstract = {We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method {$\sim$}direct inversion in the iterative subspace! to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order Natoms 3 operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay's scheme. A special ``metric'' and a special ``preconditioning'' optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent and self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order Natoms 2 scaling is found for systems containing up to 1000 electrons. If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach Natoms . We have implemented these algorithms within a powerful package called VASP {$\sim$}Vienna ab initio simulation package!. The program and the techniques have been used successfully for a large number of different systems {$\sim$}liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors! and turned out to be very reliable.},
  file = {/Users/shyue/Zotero/storage/FNZI8GLN/1996 - Kresse, Furthmuller - Physical Review B.pdf},
  journal = {Physical Review B}
}

@article{kresseUltrasoftPseudopotentialsProjector1999,
  title = {From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method},
  author = {Kresse, G and Joubert, D},
  year = {1999},
  volume = {59},
  pages = {1758--1775},
  file = {/Users/shyue/Zotero/storage/T3HAWY2L/1999 - Kresse, Joubert - Physical Review B.pdf},
  journal = {Physical Review B}
}

@book{kresseVASPAccurateForce2004,
  title = {{{VASP}} : {{Accurate}} Force Calculations and {{VASP}} Datasets},
  author = {Kresse, Georg},
  year = {2004},
  publisher = {{Workshop on ab initio phonon calculations}},
  address = {{Cracow}},
  file = {/Users/shyue/Zotero/storage/NZKJG5PW/2004 - Kresse - Unknown.pdf},
  keywords = {phonon calculations presentations}
}

@book{krischInelasticXrayScattering2004,
  title = {Inelastic X-Ray Scattering from Phonons at the {{ESRF}} : Recent Results and Perspectives .},
  author = {Krisch, Michael},
  year = {2004},
  publisher = {{Workshop on ab initio phonon calculations}},
  address = {{Cracow}},
  file = {/Users/shyue/Zotero/storage/8TMPIR9A/2004 - Krisch - Unknown.pdf},
  keywords = {phonon calculations presentations}
}

@techreport{krishnapriyanDataDrivenDiscoveryDesign,
  title = {Data-{{Driven Discovery}} and {{Design}} of {{Superionic Lithium Conductors}} for {{High Performance Lithium Ion Batteries}}},
  author = {Krishnapriyan, Aditi and Sendek, Austin},
  pages = {1},
  file = {/Users/shyue/Zotero/storage/TQYVKZ38/Unknown - Krishnapriyan, Sendek - Unknown.pdf}
}

@article{kristinsdottirSystematicDFTStudy2012,
  title = {A Systematic {{DFT}} Study of Hydrogen Diffusion on Transition Metal Surfaces},
  author = {Kristinsd{\'o}ttir, Lilja and Sk{\'u}lason, Egill},
  year = {2012},
  volume = {606},
  pages = {1400--1404},
  issn = {00396028},
  doi = {10.1016/j.susc.2012.04.028},
  abstract = {Density functional theory calculations of the diffusion of hydrogen atoms on 23 transition metal surfaces in their closed-packed structure have been carried out. The d-metals chosen are all the metals in the 4th, 5th and 6th periods, from Sc to Au, except Mn, Tc, and Hf. Potential energy surfaces of H atom on these metals are constructed and the diffusion barrier from one minima to another is compared with nudged elastic band calculations. Most of the minimum energy paths have a single activation barrier, except on two surfaces where a dip in the bridge position (W and Pt) is observed. Trends in the adsorption and activation energies are observed where the former is explained with the d-band model. All the activation energies for diffusion are relatively low, or from 0.04 eV for Pt to 0.28 eV on Y and Zr. Finally, we estimate the temperature where tunneling effects should start to take place. \textcopyright{} 2012 Elsevier B.V.},
  journal = {Surface Science},
  keywords = {Density functional theory calculations,H diffusion,Transition metal surfaces},
  number = {17-18}
}

@article{krivyUnifiedAlgorithmDetermining1976,
  title = {A Unified Algorithm for Determining the Reduced ({{Niggli}}) Cell},
  author = {K{\v r}iv{\'y}, I. and Gruber, B.},
  year = {1976},
  month = mar,
  volume = {32},
  pages = {297--298},
  issn = {0567-7394},
  doi = {10.1107/S0567739476000636},
  journal = {Acta Crystallographica Section A},
  number = {2}
}

@article{krizhevskyImageNetClassificationDeep,
  title = {{{ImageNet Classification}} with {{Deep Convolutional Neural Networks}}},
  author = {Krizhevsky, Alex and Sutskever, Ilya and Hinton, Geoffrey E},
  abstract = {We trained a large, deep convolutional neural network to classify the 1.2 million high-resolution images in the ImageNet LSVRC-2010 contest into the 1000 dif-ferent classes. On the test data, we achieved top-1 and top-5 error rates of 37.5\% and 17.0\% which is considerably better than the previous state-of-the-art. The neural network, which has 60 million parameters and 650,000 neurons, consists of five convolutional layers, some of which are followed by max-pooling layers, and three fully-connected layers with a final 1000-way softmax. To make train-ing faster, we used non-saturating neurons and a very efficient GPU implemen-tation of the convolution operation. To reduce overfitting in the fully-connected layers we employed a recently-developed regularization method called " dropout " that proved to be very effective. We also entered a variant of this model in the ILSVRC-2012 competition and achieved a winning top-5 test error rate of 15.3\%, compared to 26.2\% achieved by the second-best entry.}
}

@article{krogh-jespersenCovalentBondingTrans2010,
  title = {Covalent {{Bonding}} and the {{Trans Influence}} in {{Lanthanide Compounds}}},
  author = {{Krogh-Jespersen}, Karsten and Romanelli, Michael D. and Melman, Jonathan H. and Emge, Thomas J. and Brennan, John G.},
  year = {2010},
  month = jan,
  volume = {49},
  pages = {552--560},
  issn = {0020-1669},
  doi = {10.1021/ic901571m},
  abstract = {A pair of mer-octahedral lanthanide chalcogenolate coordination complexes [(THF)(3)Ln(EC(6)F(5))(3) (Ln = Er, E = Se; Ln = Yb, E = S)] have been isolated and structurally characterized. Both compounds show geometry-dependent bond lengths, with the Ln-E bonds trans to the neutral donor tetrahydrofuran (THF) significantly shorter than the Ln-E bonds that are trans to negatively charged EC(6)F(5) ligands. Density functional theory calculations indicate that the structural trans influence evidenced by the differences in these bond lengths results from a covalent Ln-E interaction involving ligand p and Ln 5d orbitals.},
  file = {/Users/shyue/Zotero/storage/IPQ3RVI6/2010 - Krogh-Jespersen et al. - Inorganic Chemistry.pdf},
  journal = {Inorganic Chemistry},
  number = {2},
  pmid = {20025288}
}

@article{kroonDecompositionIonicLiquids2006,
  title = {Decomposition of Ionic Liquids in Electrochemical Processing},
  author = {Kroon, MC and Buijs, W and Peters, CJ and Witkamp, G-J},
  year = {2006},
  volume = {8},
  pages = {241--245},
  doi = {10.1039/b512724f},
  file = {/Users/shyue/Zotero/storage/VZC3T9YQ/2006 - Kroon et al. - Green Chemistry.pdf},
  journal = {Green Chemistry},
  number = {October 2005}
}

@article{kroonQuantumChemicalAided2007,
  title = {Quantum Chemical Aided Prediction of the Thermal Decomposition Mechanisms and Temperatures of Ionic Liquids},
  author = {Kroon, MC and Buijs, W and Peters, CJ and Witkamp, GJ},
  year = {2007},
  volume = {465},
  pages = {40--47},
  file = {/Users/shyue/Zotero/storage/MKUXA6BB/2007 - Kroon et al. - Thermochimica Acta.pdf},
  journal = {Thermochimica Acta}
}

@article{krossingSemiempiricalMethodsPredict2006,
  title = {Semi-Empirical Methods to Predict the Physical Properties of Ionic Liquids : An Overview of Recetn Developments},
  author = {Krossing, I and Slattery, JM},
  year = {2006},
  month = mar,
  volume = {220},
  pages = {1343--1359},
  issn = {0931-7597},
  file = {/Users/shyue/Zotero/storage/CLH6NRLF/2006 - Krossing, Slattery - Zeitschrift fur Physikalische Chemie.pdf},
  journal = {Zeitschrift fur Physikalische Chemie},
  number = {9}
}

@article{kuangLayeredMonodiphosphateLi9V32011,
  title = {Layered Monodiphosphate {{Li9V3}}({{P2O7}})3({{PO4}})2: {{A}} Novel Cathode Material for Lithium-Ion Batteries},
  author = {Kuang, Quan and Xu, Jiantie and Zhao, Yanming and Chen, Xiaolong and Chen, Liquan},
  year = {2011},
  volume = {56},
  pages = {2201--2205},
  issn = {00134686},
  doi = {10.1016/j.electacta.2010.11.051},
  abstract = {Single phase Li9V3(P2O7)3(PO4)2 is synthesized at 750 {$\smwhtcircle$}C via solid-state reaction method for the first time. The Rietveld refinement results show that the trigonal system (space group: P\textasciimacron 3c1) with the lattice parameters a = 0.9724 nm, c = 1.3596nm are obtained. Its intrinsic electrical conductivity of 1.43\texttimes 10-8 Scm-1 is higher than that of LiFePO4 and as the same order of Li3V2(PO3)4. The electrochemical measurement results show that there are two plateaus (3.77V and 4.51 V) and three plateaus (3.77 V, 4.51V and 4.75 V) in the potential ranges of 2.0\textendash 4.6V and 2.0\textendash 4.8 V, respectively. In the range of 2.0\textendash 4.6 V, two discharge plateaus (4.46V and 3.74 V) can be observed and 110mAhg-1 of discharge capacity is achieved. The Rietveld refinement result of the X-ray diffraction (XRD) data at the end of discharge after the first cycle suggests that the structural reversibility can be retained during electrochemical reactions in Li9V3(P2O7)3(PO4)2. In the range of 2.0\textendash 4.8 V, almost six lithium ions are extracted and the trigonal structure is still recovered after 30 cycles. Therefore, this novel layered vanadium monodiphosphate offers a promising candidate as cathode material for lithium-ion batteries.},
  file = {/Users/shyue/Zotero/storage/DN3PZW58/2011 - Kuang et al. - Electrochimica Acta.pdf},
  journal = {Electrochimica Acta},
  keywords = {lithium ion batteries},
  number = {5}
}

@book{kubaschewskiMaterialsThermochemistry1993,
  title = {Materials Thermochemistry},
  author = {Kubaschewski, O. and Alcock, C. B. and Spencer, P. J.},
  year = {1993},
  publisher = {{Pergamon Press}},
  abstract = {6th ed., rev. and enl. Revised edition of: Metallurgical thermochemistry. 5th ed., rev. and enl. 1979. 1. The Theoretical Basis. 1. The mass action law. 2. Thermodynamic functions. 3. Solutions \textendash{} 2. Experimental Methods. 1. Calorimetric methods. 2. Equilibria with a gaseous phase. 3. Electromotive forces \textendash{} 3. The Estimation of Thermochemical Data. 1. Heat capacities. 2. Enthalpies and entropies of transformation, fusion and evaporation. 3. Entropy and entropy changes. 4. Enthalpies of formation. 5. Thermodynamic properties of alloys \textendash{} 4. Examples of Thermochemical Treatment of Materials Problems. 1. Iron and steelmaking. 2. Non-ferrous metallurgy. 3. Stability and production of ceramics. 4. Chemical vapour deposition (CVD) and physical vapour deposition (PVD) processes. 5. Corrosion. 6. Environmental and energy problems. 7. Assessment of standard values. 8. Calculation of metallurgical equilibrium diagrams \textendash{} 5. Thermochemical Data.},
  isbn = {978-0-08-041889-6},
  pmid = {18244}
}

@incollection{kubaschewskiThermochemicalData1993,
  title = {Thermochemical {{Data}}},
  booktitle = {Materials {{Thermochemistry}}},
  author = {Kubaschewski, O. and Alcock, C. B. and Spencer, P. J.},
  year = {1993},
  edition = {Sixth},
  pages = {376},
  publisher = {{Butterworth-Heinemann}},
  file = {/Users/shyue/Zotero/storage/5JYJN8HL/1993 - Kubaschewski, Alcock, Spencer - Materials Thermochemistry.pdf;/Users/shyue/Zotero/storage/C2S3KRDL/1993 - Kubaschewski, Alcock, Spencer - Materials Thermochemistry.xls},
  isbn = {0-08-041888-0}
}

@article{kubeElasticConstantsPolycrystals2016,
  title = {Elastic Constants of Polycrystals with Generally Anisotropic Crystals},
  author = {Kube, Christopher M. and {de Jong}, Maarten},
  year = {2016},
  volume = {120},
  pages = {165105},
  issn = {0021-8979},
  doi = {10.1063/1.4965867},
  abstract = {A homogenization model is developed that describes the effective elastic constants of polycrystalline materials with constituent crystallites of general anisotropy (triclinic symmetry). The model is solved through an iterative technique where successive iterations improve the estimates of the polycrystal's elastic constants. Convergence of the solution provides the self-consistent elastic constants, which are the polycrystal's elastic constants resulting from continuity between local and far-field stress and strains. Iterative solutions prior to convergence are the bounds on the elastic constants including the Voigt-Reuss and Hashin-Shtrikman bounds. The second part of the article establishes a formal link between the present model and single-crystal elastic anisotropy. An analysis from a dataset containing 2176 inorganic crystalline compounds, spanning all crystallographic symmetries, is pro- vided. The role of elastic anisotropy and related properties such as crystalline structure and elastic sta- bility are discussed as it relates to the model.},
  file = {/Users/shyue/Zotero/storage/UBSJD32D/2016 - Kube, de Jong - Journal of Applied Physics.pdf},
  journal = {Journal of Applied Physics},
  number = {16}
}

@article{kubicekOxygenVacanciesFast2017,
  title = {Oxygen {{Vacancies}} in {{Fast Lithium}}-{{Ion Conducting Garnets}}},
  author = {Kubicek, Markus and {Wachter-Welzl}, Andreas and Rettenwander, Daniel and Wagner, Reinhard and Berendts, Stefan and Uecker, Reinhard and Amthauer, Georg and Hutter, Herbert and Fleig, Juergen},
  year = {2017},
  pages = {acs.chemmater.7b01281},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.7b01281},
  abstract = {Fast Li-ion conducting garnets have shown excellent performance as chemically stable solid state Li-electrolytes even at room temperature. However, phase formation, Li loss during preparation, and therefore reliably obtaining high Li-ion conductivities remains challenging. In this work we show that an additional defect chemical species needs to be considered: oxygen vacancies. We prove existence of oxygen vacancies in all six investigated sample types which were Ta-, Al-, and Ga-stabilized cubic Li7La3Zr2O12 (LLZO) polycrystals and Ta-stabilized LLZO single crystals. Isotope exchange 3-D analysis was used to characterize surface oxygen exchange k* and bulk oxygen diffusion D* mitigated by the oxygen vacancies present in the LLZO variants. Remarkably high values of k* = 10-11\textendash 10-8 cm s-1 and D* = 10-15\textendash 10-11 cm{$^2$} s-1 were found at 350\textdegree C in air. In a further data analysis, the differences between the compositions are investigated, the concentration of oxygen vacancies is estimated, and the possible effects on the cation defect chemistry and phase formation of LLZO are discussed.},
  file = {/Users/shyue/Zotero/storage/NVV7LGCP/2017 - Kubicek et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{kublerSpindensityFunctionalCalculations1980,
  title = {Spin-Density Functional Calculations for Chromium},
  author = {K{\"u}bler, J.},
  year = {1980},
  volume = {20},
  pages = {277--284},
  abstract = {Spin-density functional theory is used to calculate the electronic structure of chromium whose ground state is - in separate sets of calculations - assumed to be paramagnetic (P-Q) (not spin polarized), ferromagnetic (F-Cr) and antiferromagnetic (AF-Cr) (ignoring the spin-density wave). In the self-consistent calculations the magnetic moment of F-Cr is found to converge to zero. The magnetic moment of Af-Cr is found to be O.59\&\$. The total energy favors the antiferromagnetic ground state by 0.06 eV. The equilibrium lattice constant, cohesive energy, bulk modulus, magnetic moment, its pressure derivative, nesting wave vector and its pressure derivative are given and compared with experimental data.},
  journal = {Journal of Magnetism and Magnetic Materials}
}

@article{kubokiLithiumairBatteriesUsing2005,
  title = {Lithium-Air Batteries Using Hydrophobic Room Temperature Ionic Liquid Electrolyte},
  author = {Kuboki, T and Okuyama, T and Ohsaki, T and Takami, N},
  year = {2005},
  month = aug,
  volume = {146},
  pages = {766--769},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2005.03.082},
  file = {/Users/shyue/Zotero/storage/4MUW7GWQ/2005 - Kuboki et al. - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {hydrophobic ionic liquid,lithium-air battery},
  number = {1-2}
}

@article{kuDimensionalityEffectsHolstein2002,
  title = {Dimensionality Effects on the {{Holstein}} Polaron},
  author = {Ku, Li-Chung and Trugman, S. and Bon{\v c}a, J.},
  year = {2002},
  month = apr,
  volume = {65},
  pages = {1--10},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.65.174306},
  abstract = {Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in D dimensions, where 1\textbackslash textlessD\textbackslash textless4. The computational method converges as a power law, so that highly accurate results can be achieved with modest resources. We present the most accurate ground state energy {$\sim$}with no small parameter! to date for polaron problems, 21 digits for the one-dimensional {$\sim$}1D! polaron at intermediate coupling. The dimensionality effects on polaron band dispersion, effective mass, and electronphonon {$\sim$}el-ph! correlation functions are investigated in all coupling regimes. It is found that the crossover to large effective mass of the higher-dimensional polaron is much sharper than the 1D polaron. The correlation length between the electron and phonons decreases significantly as the dimension increases. Our results compare favorably with those of the quantum Monte Carlo, dynamical mean-field theory, density-matrix renormalization-group, and Toyozawa variational methods. We demonstrate that the Toyozawa wave function is qualitatively correct for the ground-state energy and the two-point electron-phonon correlation functions, but fails for the three-point functions. Based on this finding, we propose an improved Toyozawa variational wave function.},
  journal = {Physical Review B},
  number = {17}
}

@article{kuhnNewUltrafastSuperionic2014,
  title = {A New Ultrafast Superionic {{Li}}-Conductor: Ion Dynamics in {{Li11Si2PS12}} and Comparison with Other Tetragonal {{LGPS}}-Type Electrolytes.},
  author = {Kuhn, Alexander and Gerbig, Oliver and Zhu, Changbao and Falkenberg, Frank and Maier, Joachim and Lotsch, Bettina V},
  year = {2014},
  volume = {16},
  pages = {14669--74},
  issn = {1463-9084},
  doi = {10.1039/c4cp02046d},
  abstract = {We report on a new ultrafast solid electrolyte of the composition Li11Si2PS12, which exhibits a higher room-temperature Li ion diffusivity than the present record holder Li10GeP2S12. We discuss the high-pressure synthesis and ion dynamics of tetragonal Li11Si2PS12, and comparison is made with our investigations of related members of the LMePS family, i.e. electrolytes of the general formula Li11-xMe2-xP1+xS12 with Me = Ge, Sn : Li10GeP2S12, Li7GePS8, Li10SnP2S12. The structure and dynamics were studied with multiple complementary techniques and the macroscopic diffusion could be traced back to fast Li ion hopping in the crystalline lattice. A clear correlation between the diffusivity and the unit cell volume of the LGPS-type electrolytes was observed.},
  file = {/Users/shyue/Zotero/storage/AARSYSAI/2014 - Kuhn et al. - Physical chemistry chemical physics PCCP.pdf},
  journal = {Physical chemistry chemical physics : PCCP},
  pmid = {24916653}
}

@article{kuhnSingleCrystalXrayStructure2013,
  title = {Single-{{Crystal X}}-Ray {{Structure Analysis}} of the {{Superionic Conductor Li10GeP2S12}}},
  author = {Kuhn, Alexander and Koehler, Juergen and Lotsch, Bettina Valeska},
  year = {2013},
  issn = {1463-9076},
  doi = {10.1039/c3cp51985f},
  abstract = {Tetragonal Li10GeP2S12 (LGPS) is the best solid Li ion conductor known to date. So far, the structure of the electrolyte was only determined from powder diffraction and Rietveld refinement. Here, we present the first singlecrystal structure analysis of the tetragonal LGPS structure. The reported structure is largely verified. However, an additional Li position is clearly identified which might have a significant impact on the Li ion dynamics. All Li positions are partially occupied \textendash{} a prerequisite for Li superionic conductors \textendash{} and form a network of interconnected Li diffusion pathways. Therefore, we suggest that Li diffusion in this record solid electrolyte is less anisotropic than previously claimed.},
  file = {/Users/shyue/Zotero/storage/NB9W3TYV/2013 - Kuhn, Koehler, Lotsch - Physical Chemistry Chemical Physics.pdf},
  journal = {Physical Chemistry Chemical Physics},
  number = {207890}
}

@article{kuhnUltrafastLiElectrolytes2014,
  title = {Ultrafast {{Li Electrolytes Based}} on {{Abundant Elements}}: {{Li}}\$\_\{10\}\${{SnP}}\$\_2\${{S}}\$\_\{12\}\$ and {{Li}}\$\_\{11\}\${{Si}}\$\_2\${{PS}}\$\_\{12\}\$},
  author = {Kuhn, Alexander and Gerbig, Oliver and Zhu, Changbao and Falkenberga, Frank and Maier, Joachim and Lotsch, Bettina V.},
  year = {2014},
  month = feb,
  abstract = {We report on the synthesis and characterization of two solid electrolytes, Li\$\_\{10\}\$SnP\$\_2\$S\$\_\{12\}\$ and Li\$\_\{11\}\$Si\$\_2\$PS\$\_\{12\}\$, which are based exclusively on abundant elements. Both compounds feature extremely high Li ion diffusivities, with the Si-based material even surpassing the present record holder, the related electrolyte Li\$\_\{10\}\$GeP\$\_2\$S\$\_\{12\}\$. The structure and dynamics were studied with multiple complementary techniques and the macroscopic diffusion could be traced back to fast Li ion hopping in the crystalline lattice.},
  file = {/Users/shyue/Zotero/storage/ZR7AFWFN/2014 - Kuhn et al. - ArXiv e-prints.pdf},
  journal = {ArXiv e-prints}
}

@article{kuiperCharacterHolesLi1989,
  title = {Character of {{Holes}} in {{Li}}\_\{x\}{{Ni}}\_\{1-X\}{{O}} and {{Their Magnetic Behavior}}},
  author = {Kuiper, P. and Kruizinga, G. and Ghijsen, J. and Sawatzky, G. and Verweij, H.},
  year = {1989},
  month = jan,
  volume = {62},
  pages = {221--224},
  issn = {0031-9007},
  doi = {10.1103/PhysRevLett.62.221},
  abstract = {Using oxygen K-edge x-ray-absorption spectroscopy we show that the holes compensating the Li1+ impurity charge in LixNi1-xO are located primarily in the O 2p states rather than in the conventionally assumed Ni 3d states. These holes are bound to the Li1+ impurities forming states in the NiO band gap. We also argue that these O 2p holes have a very large antiferromagnetic exchange interaction with neighboring Ni2+ (d8) spins, which makes them appear like low-spin Ni3+ states in macroscopic magnetic measurements. This is similar to what could be happening in the Cu-based high-Tc superconductors.},
  file = {/Users/shyue/Zotero/storage/9JW5MEBW/1989 - Kuiper et al. - Physical Review Letters.pdf},
  journal = {Physical Review Letters},
  number = {2}
}

@article{kuismaKohnShamPotentialDiscontinuity2010,
  title = {Kohn-{{Sham}} Potential with Discontinuity for Band Gap Materials},
  author = {Kuisma, M. and Ojanen, J. and Enkovaara, J. and Rantala, T.},
  year = {2010},
  month = sep,
  volume = {82},
  pages = {1--7},
  issn = {1098-0121},
  doi = {10.1103/PhysRevB.82.115106},
  abstract = {We model a Kohn-Sham potential with the discontinuity at integer particle numbers starting from the approximation by GLLB Gritsenko et al. Phys. Rev. A 51, 1944 1995. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the Kohn-Sham gaps to those obtained by accurate many-body perturbation-theory-based optimized potential methods. In addition, the resulting quasiparticle band gap is compared to experimental gaps. In the GLLB model potential, the exchangecorrelation hole is modeled using a generalized gradient approximation GGA energy density and the response of the hole-to-density variations is evaluated by using the common-denominator approximation and homogeneous electron-gas-based assumptions. In our modification, we have chosen the PBEsol potential as the GGA to model the exchange hole and add a consistent correlation potential. The method is implemented in the GPAW code, which allows efficient parallelization to study large systems. A fair agreement for Kohn-Sham and the quasiparticle band gaps with semiconductors and other band gap materials is obtained with a potential which is as fast as GGA to calculate.},
  file = {/Users/shyue/Zotero/storage/7XYD743A/2010 - Kuisma et al. - Physical Review B - Condensed Matter and Materials Physics(2).pdf;/Users/shyue/Zotero/storage/TYKCJQNI/2010 - Kuisma et al. - Physical Review B - Condensed Matter and Materials Physics.pdf},
  journal = {Physical Review B},
  number = {11}
}

@article{kumarDevelopmentMembranesStudy2009,
  title = {Development of Membranes and a Study of Their Interfaces for Rechargeable Lithium\textendash Air Battery},
  author = {Kumar, Jitendra and Kumar, Binod},
  year = {2009},
  month = dec,
  volume = {194},
  pages = {1113--1119},
  issn = {03787753},
  doi = {10.1016/j.jpowsour.2009.06.020},
  file = {/Users/shyue/Zotero/storage/8YVVW6LC/2009 - Kumar, Kumar - Journal of Power Sources.pdf},
  journal = {Journal of Power Sources},
  keywords = {ceramic membrane,ceramic membranes,glass,polymer,solid electrolyte interface},
  number = {2}
}

@article{kumarFundamentalMechanismsSolvent2016,
  title = {Fundamental {{Mechanisms}} of {{Solvent Decomposition Involved}} in {{Solid}}-{{Electrolyte Interphase Formation}} in {{Sodium Ion Batteries}}},
  author = {Kumar, Hemant and Detsi, Eric and Abraham, Daniel P. and Shenoy, Vivek B.},
  year = {2016},
  month = dec,
  pages = {acs.chemmater.6b03403},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.6b03403},
  file = {/Users/shyue/Zotero/storage/SWHR6TSV/2016 - Kumar et al. - Chemistry of Materials.pdf},
  journal = {Chemistry of Materials}
}

@article{kumarLeadFreeHalidePerovskite2014,
  title = {Lead-{{Free Halide Perovskite Solar Cells}} with {{High Photocurrents Realized Through Vacancy Modulation}}},
  author = {Kumar, Mulmudi Hemant and Dharani, Sabba and Leong, Wei Lin and Boix, Pablo P. and Prabhakar, Rajiv Ramanujam and Baikie, Tom and Shi, Chen and Ding, Hong and Ramesh, Ramamoorthy and Asta, Mark and Graetzel, Michael and Mhaisalkar, Subodh G. and Mathews, Nripan},
  year = {2014},
  month = sep,
  pages = {n/a--n/a},
  issn = {09359648},
  doi = {10.1002/adma.201401991},
  file = {/Users/shyue/Zotero/storage/V4CJDBZM/2014 - Kumar et al. - Advanced Materials.pdf},
  journal = {Advanced Materials}
}

@article{kumarMeasuringOxygenReduction2011,
  title = {Measuring Oxygen Reduction/Evolution Reactions on the Nanoscale},
  author = {Kumar, Amit and Ciucci, Francesco and Morozovska, Anna N. and Kalinin, Sergei V. and Jesse, Stephen},
  year = {2011},
  month = aug,
  volume = {3},
  pages = {707--713},
  issn = {1755-4330},
  doi = {10.1038/nchem.1112},
  file = {/Users/shyue/Zotero/storage/QHUAX69V/2011 - Kumar et al. - Nature Chemistry.pdf},
  journal = {Nature Chemistry},
  number = {9}
}

@article{kumarSolidStateRechargeableLong2010,
  title = {A {{Solid}}-{{State}}, {{Rechargeable}}, {{Long Cycle Life Lithium}}\textendash{{Air Battery}}},
  author = {Kumar, Binod and Kumar, Jitendra and Leese, Robert and Fellner, Joseph P. and Rodrigues, Stanley J. and Abraham, K. M.},
  year = {2010},
  volume = {157},
  pages = {A50},
  issn = {00134651},
  doi = {10.1149/1.3256129},
  file = {/Users/shyue/Zotero/storage/H9PHB5HE/2010 - Kumar et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {1}
}

@article{kunduraciSynthesisCharacterizationNanostructured2006,
  title = {Synthesis and {{Characterization}} of {{Nanostructured}} 4.7 {{V Li}}[Sub x]{{Mn}}[Sub 1.5]{{Ni}}[Sub 0.5]{{O}}[Sub 4] {{Spinels}} for {{High}}-{{Power Lithium}}-{{Ion Batteries}}},
  author = {Kunduraci, M. and Amatucci, G. G.},
  year = {2006},
  volume = {153},
  pages = {A1345},
  issn = {00134651},
  doi = {10.1149/1.2198110},
  abstract = {Nanostructured LixMn1.5Ni0.5O4 x = 0.95,1.0,1.05 spinel powders were synthesized by a modified Pechini method. The powders were annealed at different temperatures between 500 and 800\textdegree C for 15 h. Depending on the ordering/disordering of transition metal ions on octahedral sites, spinels were assigned to either ordered P4332 P or disordered Fd3m F space groups. The spinels of the two symmetry groups differed significantly in fast discharge rate capability. Extensive characterization was employed to identify the source of the difference. Vibrational spectroscopy techniques FTIR and Raman, in situ and ex situ XRD and impedance spectroscopy did not reveal any sign of structural degradation for electrochemically inferior P4332 spinels even after rigorous cycling. The poor performance was assigned to an intrinsic property, the lower electrical conductivity of the cation ordered samples. Arrhenius plots of sintered pellets revealed that the ordered spinels were shown to have two orders of magnitude lower electronic conductivity than disordered samples. The difference in electronic conductivity was assigned to the presence of a small amount of Mn3+ in disordered samples.},
  file = {/Users/shyue/Zotero/storage/C3BRHSWQ/2006 - Kunduraci, Amatucci - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {7}
}

@article{kunteppaSynthesisMorphologicalChange2011,
  title = {Synthesis and Morphological Change in Poly(Ethylene Oxide)\textendash Sodium Chlorate Based Polymer Electrolyte Complex with Polyaniline},
  author = {Kunteppa, H. and Roy, Aashis S. and Koppalkar, Anil R. and Ambika Prasad, M.V.N.},
  year = {2011},
  month = nov,
  volume = {406},
  pages = {3997--4000},
  issn = {09214526},
  abstract = {The composites of polyethylene oxide:polyaniline:sodium chlorate is prepared by stirring with anhydrous acetonitrile for 5\textendash 6 h to form homogeneous solutions/gels at different weight percentages. The composites are characterized by FTIR and SEM. The predominant peaks that appeared in FTIR spectra confirm the formation of PEO:PANI:NaClO4 composites. It is found from the SEM studies that there is a significant change in the morphology of various weight percentages of NaClO4 in PEO\textendash PANI matrix, i.e. from ellipsoidal to square. DC conductivity behavior is seen due to hopping of polarons from one localized state to another that can be confirmed by Mott theory. It is observed from the DC conductivity and SEM studies that these composites can be promising candidates for solid state electrolytes.},
  journal = {Physica B: Condensed Matter},
  keywords = {dc conductivity,ftir,peo,polyaniline,sem},
  number = {21}
}

@book{kuperPolaronsExcitons1962,
  title = {Polarons and {{Excitons}}},
  author = {Kuper, C. G. and Whitfield, G. D.},
  year = {1962}
}

@article{kurataniTransportPhenomenaNonaqueous2016,
  title = {Transport {{Phenomena}} of {{Nonaqueous Electrolyte Solutions}} at {{High Concentrations}}: {{A Comparison}} between the {{Li}}- and {{Na}}-{{Systems}}},
  author = {Kuratani, Kentaro and Kishimoto, Iori and Nishida, Yasuhiro and Kondo, Ryota and Takeshita, Hiroyuki T. and Senoh, Hiroshi and Kiyobayashi, Tetsu},
  year = {2016},
  volume = {163},
  pages = {H417--H425},
  issn = {0013-4651},
  doi = {10.1149/2.0931606jes},
  file = {/Users/shyue/Zotero/storage/GGXJQQQE/2016 - Kuratani et al. - Journal of The Electrochemical Society.pdf},
  journal = {Journal of The Electrochemical Society},
  number = {6}
}

@article{kushimaOxygenIonDiffusivity2010,
  title = {Oxygen Ion Diffusivity in Strained Yttria Stabilized Zirconia: Where Is the Fastest Strain?},
  author = {Kushima, Akihiro and Yildiz, Bilge},
  year = {2010},
  volume = {20},
  pages = {4809},
  issn = {0959-9428},
  doi = {10.1039/c000259c},
  abstract = {We present the mechanism and the extent of increase in the oxygen anion diffusivity in Y(2)O(3) stabilized ZrO(2) (YSZ) under biaxial lattice strain. The oxygen vacancy migration paths and barriers in YSZ as a function of lattice strain was assessed computationally using density functional theory (DFT) and nudged elastic band (NEB) method. Two competing and non-linear processes acting in parallel were identified to alter the migration barrier upon applied strain: (1) the change in the space, or electronic density, along the migration path, and (2) the change in the strength of the interatomic bonds between the migrating oxygen and the nearest neighbor cations that keep the oxygen from migrating. The increase of the migration space and the weakening of the local oxygen-cation bonds correspond to a decrease of the migration barrier, and vice versa. The contribution of the bond strength to the changes in the migration barrier is more significant than that of the opening of migration space in strained YSZ. A database of migration barrier energies as a function of lattice strain for a set of representative defect distributions in the vicinity of the migration path in YSZ was constructed. This database was used in kinetic Monte Carlo (KMC) simulations to estimate the effective oxygen diffusivity in strained YSZ. The oxygen diffusivity exhibits an exponential increase up to a critical value of tensile strain, or the fastest strain. This increase is more significant at the lower temperatures. At the strain states higher than the critical strain, the diffusivity decreases. This is attributed to the local relaxations at large strain states beyond a limit of elastic bond strain, resulting in the strengthening of the local oxygen-cation bonds that increases the migration barrier. The highest enhancement of diffusivity in 9\%-YSZ compared to its unstrained state is 6.8 x 10(3) times at 4\% strain and at 400 K. The results indicate that inducing an optimal strain state by direct mechanical load or by creating a coherent hetero-interface with lattice mismatch can enable desirably high ionic conductivity in YSZ at reduced temperatures. The insights gained here particularly on the nonlinear and competing consequences of lattice strain on the local bonding structure and charge transport process are of importance for tuning the ionic transport properties in a variety of solid-state conducting material applications, including but not limited to fuel cells.},
  file = {/Users/shyue/Zotero/storage/AATCQG8B/2010 - Kushima, Yildiz - Journal of Materials Chemistry.pdf},
  journal = {Journal of Materials Chemistry},
  number = {23}
}

@article{kusneOntheflyMachinelearningHighthroughput2014,
  title = {On-the-Fly Machine-Learning for High-Throughput Experiments: Search for Rare-Earth-Free Permanent Magnets},
  author = {Kusne, Aaron Gilad and Gao, Tieren and Mehta, Apurva and Ke, Liqin and Nguyen, Manh Cuong and Ho, Kai-ming and Antropov, Vladimir and Wang, Cai-Zhuang and Kramer, Matthew J. and Long, Christian and Takeuchi, Ichiro},
  year = {2014},
  month = sep,
  volume = {4},
  pages = {6367},
  issn = {2045-2322},
  doi = {10.1038/srep06367},
  abstract = {Advanced materials characterization techniques with ever-growing data acquisition speed and storage capabilities represent a challenge in modern materials science, and new procedures to quickly assess and analyze the data are needed. Machine learning approaches are effective in reducing the complexity of data and rapidly homing in on the underlying trend in multi-dimensional data. Here, we show that by employing an algorithm called the mean shift theory to a large amount of diffraction data in high-throughput experimentation, one can streamline the process of delineating the structural evolution across compositional variations mapped on combinatorial libraries with minimal computational cost. Data collected at a synchrotron beamline are analyzed on the fly, and by integrating experimental data with the inorganic crystal structure database (ICSD), we can substantially enhance the accuracy in classifying the structural phases across ternary phase spaces. We have used this approach to identify a novel magnetic phase with enhanced magnetic anisotropy which is a candidate for rare-earth free permanent magnet.},
  file = {/Users/shyue/Zotero/storage/GTG7ZSGK/2014 - Kusne et al. - Scientific Reports.pdf},
  journal = {Scientific Reports},
  pmid = {25220062}
}

@article{kuwanoNewLiIon1980,
  title = {New {{Li}}+ Ion Conductors in the System, {{Li4GeO4}}-{{Li3VO4}}},
  author = {Kuwano, J and West, A},
  year = {1980},
  month = nov,
  volume = {15},
  pages = {1661--1667},
  issn = {00255408},
  abstract = {New Li+ ion conducting solid electrolytes have been found in the system Li4GeO4-Li3VO4. Of the compositions studied, Li3.6Ge0.6V0.4O4 has the highest conductivity with {$\sigma$} 4 \texttimes{} 10-5 ohm-1cm-1 at 18\textdegree C rising to 10-2 ohm-1 cm-1 at 190\textdegree C. The activation energy is 0.44 eV. These conductivity values are among the highest yet found for Li+ ion conductors; the room temperature value is much higher than in LISICON, Li3.5Zn0.25GeO4, or in Li3.4Si0.4P0.6O4 and is comparable to that in mixtures. These solid electrolytes are easy to synthesize, thermodynamically stable and insensitive to atmospheric attack. Structurally, they are solid solutions based on {$\gamma$}II Li3VO4, a {$\gamma$} tetrahedral structure; high conductivity is due to the interstitial Li+ ions which are created during solid solution formation.},
  file = {/Users/shyue/Zotero/storage/JBTC6Z9R/1980 - Kuwano, West - Materials Research Bulletin.pdf},
  journal = {Materials Research Bulletin},
  number = {11}
}

@article{kvashninComputationalSearchNew2020,
  title = {Computational {{Search}} for {{New W}}\textendash{{Mo}}\textendash{{B Compounds