Ab initio calculations of intrinsic defects in rutile TiO ₂

Chemical Compounds

• Crystal Point Defect 100%
• Rutile 76%
• Ab Initio Calculation 67%
• Interstitial 27%
• Pseudopotential 16%
• Diffusion 15%
• Enthalpy of Formation 12%
• Anisotropy 12%
• Molecular Cluster 8%
• Density Functional Theory 8%

Engineering & Materials Science

• Defects 53%
• Density functional theory 23%
• Anisotropy 16%
• Atoms 16%
• Enthalpy 15%