Assessment of Correction Methods for the Band-Gap Problem and for Finite-Size Effects in Supercell Defect Calculations: Case Studies for ZnO and GaAs

Chemistry

• Band Gap 100%
• Charge Distribution 16%
• Density Functional Theory 16%
• Dielectric Material 16%
• Electrostatic Interaction 16%
• formation 33%
• Generalized Gradient Approximation 33%
• Local-Density Approximation 66%
• Oxygen Vacancy 16%
• Quasiparticle 16%
• Size Effect 100%

Material Science

• Density 100%
• Dielectric Material 20%
• Electrostatic Interaction 20%
• Gallium Arsenide 100%
• Oxygen Vacancy 20%
• ZnO 100%

Physics

• Charge Distribution 25%
• Density Functional Theory 25%
• Dielectric Material 25%
• Electrostatics 25%
• Generalized Gradient Approximation 50%
• Local Density Approximation 100%
• Oxygen Vacancy 25%
• Quasiparticle 25%