Hybrid DFT calculations of the F centers in cubic ABO₃ perovskites

Keyphrases

• F-center 100%
• ABO3 Perovskites 100%
• Hybrid DFT 100%
• Chemical Composition 50%
• Charge Redistribution 50%
• Lattice Relaxation 50%
• O Vacancy 50%
• Host Material 50%
• Charged Defects 50%
• SrTiO3 50%
• Cubic Perovskite 50%
• Perovskite Crystals 50%
• CRYSTAL Code 50%
• PbTiO3 50%
• Supercell Calculations 50%
• Optical Gap 50%
• PbZrO3 50%
• Defect Energy Level 50%
• Defect Properties 50%
• Trapped Electrons 50%

Chemistry

• Color Center 100%
• Density Functional Theory 100%
• Density Functional Theory 50%
• Relaxation 50%

Material Science

• Color Center 100%