Method for defect stability diagram from ab initio calculations: A case study of SrTiO ₃

Keyphrases

• Ab Initio Calculations 100%
• Ab Initio Simulations 33%
• Defect Chemistry 33%
• Defect Concentration 33%
• Defect Stability 100%
• Dominant Role 33%
• Electronic Properties 33%
• Energy Stability 33%
• External Parameters 33%
• Fermi Energy 66%
• High-flow Oxygen 33%
• Low Oxygen Partial Pressure 33%
• Oxygen Interstitials 33%
• Oxygen Partial Pressure 66%
• Oxygen Vacancy 100%
• Physical Properties 33%
• Pressure Energy 33%
• Semiconducting Materials 33%
• SrTiO3 100%
• Stability Diagram 100%
• State of Charge 33%
• System Energy 33%
• Technological Applications 33%

Material Science

• Ab Initio Calculation 100%
• Ab Initio Simulation 33%
• Electronic Property 33%
• Oxygen Vacancy 100%
• Point Defect 33%
• Semiconducting Material 33%