The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO₃ perovskite bulk and the (001) surface: Ab initio calculations

Keyphrases

• Atomic Structure 100%
• Ab Initio Calculations 100%
• Electronic Structure 100%
• Oxygen Vacancy 100%
• (001) Surface 100%
• Oxygen Effect 100%
• ABO3 Perovskites 100%
• Band Gap 50%
• Chemical Composition 50%
• Perovskite 50%
• Charge Redistribution 50%
• Lattice Relaxation 50%
• O Vacancy 50%
• Host Material 50%
• SrTiO3 50%
• Cubic Perovskite 50%
• F-center 50%
• Perovskite Crystals 50%
• CRYSTAL Code 50%
• PbTiO3 50%
• Supercell Calculations 50%
• PbZrO3 50%
• Defect Energy Level 50%
• Defect Properties 50%
• Trapped Electrons 50%
• Hybrid DFT 50%
• VASP Code 50%

Chemistry

• Electronic State 100%
• Oxygen Vacancy 100%
• Ab Initio Calculation 100%
• Volume 100%
• Density Functional Theory 50%
• Band Gap 50%
• Phase Composition 50%
• Relaxation 50%
• Color Center 50%

Material Science

• Oxygen Vacancy 100%
• Ab Initio Calculation 100%
• Surface (Surface Science) 100%
• Energy Levels 100%
• Phase Composition 50%
• Color Center 50%