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

Abstract

We successfully proposed a newly corrected density functional theory plus Hubbard U parameter (DFT + U) based on partial core correction on the orbitals within norm-conserving lanthanide atomic pseudopotentials. A related and comprehensive investigation of native point defects in cerium oxides has also been performed as an examine by practice.

Keywords:

• catalysts
• defects in solids
• band calculations
• electronic density of states
• metal oxides
• solid-oxide fuel cells

Acknowledgements

All of the computing facilities and calculation resources received funding from the Research Grant Council, University Grants Committee of the HKSAR government. The author would like to acknowledge the fund support and calculations resources supplied by the Department of Physics and Materials Science at City University of Hong Kong.