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

Bolong Huang

doi:10.1080/14786435.2014.933908

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

Bolong Huang

Research output: Journal article publication › Journal article › Academic research › peer-review

24 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 language	English
Pages (from-to)	3052-3071
Number of pages	20
Journal	Philosophical Magazine
Volume	94
Issue number	26
DOIs	https://doi.org/10.1080/14786435.2014.933908
Publication status	Published - 12 Sept 2014
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Condensed Matter Physics

More information

10.1080/14786435.2014.933908

Cite this

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title = "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.",

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AU - Huang, Bolong

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AB - 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.

KW - band calculations

KW - catalysts

KW - defects in solids

KW - electronic density of states

KW - metal oxides

KW - solid-oxide fuel cells

UR - https://www.scopus.com/pages/publications/85027943289

U2 - 10.1080/14786435.2014.933908

DO - 10.1080/14786435.2014.933908

M3 - Journal article

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JO - Philosophical Magazine

JF - Philosophical Magazine

IS - 26

ER -

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

Keywords

ASJC Scopus subject areas

More information

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