Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu2ZnSnS4, and Na3PS4 related semiconductors

Keyphrases

• Density Functional Theory 100%
• Semiconductors 100%
• Metal Sulfide 100%
• Cu2ZnSnS4 100%
• Semilocal 100%
• Local Density Functional 100%
• Transition Metal Disulfide 100%
• Density Functional Calculations 66%
• High Pressure 33%
• Molybdenite 33%
• Increased Temperature 33%
• High Temperature 33%
• Finite Temperature 33%
• Thermodynamic Properties 33%
• Phonon Calculations 33%
• Gibbs Free Energy 33%
• Equilibrium Condition 33%
• Improved Prediction 33%
• Vibrational Entropy 33%
• Error Sources 33%
• Photovoltaic Materials 33%
• Thermochemical Properties 33%
• Exchange-correlation 33%
• Applications of Density Functional Theory 33%
• Thin Film Growth Process 33%
• Solid-state Electrolyte 33%
• IRS2 33%
• TiS2 33%

Chemistry

• Density Functional Theory 100%
• Energetics 100%
• Disulfide 100%
• Metal Sulfides 75%
• Enthalpy 50%
• Gibbs Free Energy 25%
• Finite-Temperature 25%
• Thin Film Growth 25%
• Phonon 25%
• Molybdenum Disulfide 25%

Material Science

• Density 100%
• Transition Metal 100%
• Photovoltaics 20%
• Thin Film Growth 20%
• Complex System 20%