Exchange-correlation functional challenges in modeling quaternary chalcogenides

Physics & Astronomy

• chalcogenides 64%
• functionals 47%
• energy of formation 39%
• defects 35%
• density functional theory 19%
• gradients 16%
• hinges 16%
• experimentation 15%
• solar energy 14%
• metal ions 13%
• approximation 13%
• systematic errors 13%
• thermodynamics 8%
• fabrication 7%
• predictions 6%
• performance 5%
• electrons 5%

Engineering & Materials Science

• Chalcogenides 100%
• Defects 43%
• Density functional theory 37%
• Electrons 25%
• Metal ions 18%
• Vacancies 17%
• Systematic errors 16%
• Hinges 13%
• Solar energy 11%
• Thermodynamics 10%
• Fabrication 9%

Chemical Compounds

• Energy 30%
• Density Functional Theory 26%
• Hole (Electron) 25%
• Thermoelectricity 23%
• Solar Energy 22%
• Error 15%
• Metal Ion 13%
• Thermodynamics 13%
• Electron Particle 11%
• Application 6%