Excess electron states in reduced bulk anatase TiO₂: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

Engineering

• Conduction Band 20%
• Defects 20%
• Electronic State 20%
• Energy Engineering 20%
• Functionals 40%
• Generalized Gradient Approximation 100%
• Induced Defect 20%
• Oxygen Vacancy 20%
• Structure Calculation 20%
• Theoretical Method 40%

Material Science

• Density 100%
• Electronic Structure 20%
• Electronic Structure Calculation 20%
• Oxygen Vacancy 20%
• Polymorphism 20%
• Titanium Dioxide 100%

Keyphrases

• Hydrogen Impurity 20%
• Interstitial H 20%
• Reduced Titania 40%
• U-functional 20%