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

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20 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)3052-3071
Number of pages20
JournalPhilosophical Magazine
Volume94
Issue number26
DOIs
Publication statusPublished - 12 Sep 2014
Externally publishedYes

Keywords

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

ASJC Scopus subject areas

  • Condensed Matter Physics

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