Superiority of DFT+U with non-linear core correction for open-shell binary rare-earth metal oxides: A case study of native point defects in cerium oxides

Keyphrases

• Cerium Oxide 100%
• Comprehensive Investigation 50%
• Density Functional Theory 50%
• DFT + U 100%
• Hubbard U Parameter 50%
• Lanthanides 50%
• Native Defects 100%
• Nonlinear Core 100%
• Open-shell 100%
• Partial Core 50%
• Pseudopotential 50%
• Rare Earth Metal Oxides 100%

Material Science

• Cerium Oxide 100%
• Density 50%
• Lanthanide Series 50%
• Metal Oxide 100%
• Point Defect 100%

Pharmacology, Toxicology and Pharmaceutical Science

• Cerium Oxide 100%
• Lanthanide 50%
• Metal Oxide 100%
• Open Shell 100%