A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO₃, PbZrO₃ and SrTiO₃ perovskites

Keyphrases

• Ab Initio Study 100%
• PbTiO3 100%
• PbZrO3 100%
• SrTiO3 Perovskite 100%
• Surface Oxygen Vacancy 100%
• Bulk Oxygen Vacancies 100%
• Band Gap 50%
• Chemical Composition 50%
• Charge Redistribution 50%
• Lattice Relaxation 50%
• O Vacancy 50%
• Host Material 50%
• SrTiO3 50%
• Cubic Perovskite 50%
• (001) Surface 50%
• Computer Code 50%
• Supercells 50%
• F-center 50%
• Perovskite Crystals 50%
• Defect Energy Level 50%
• Defect Properties 50%
• Comparative Calculation 50%

Material Science

• Oxygen Vacancy 100%
• Surface (Surface Science) 100%
• Phase Composition 50%
• Color Center 50%