Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3

Fadwa El-Mellouhi, Edward Brothers, Melissa J. Lucero, Gustavo E. Scuseria

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The properties of many intrinsic defects in the wide-band-gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened hybrid functional alleviates the band-gap underestimation problem, which is common to semilocal functionals; this allows accurate prediction of defect properties. We propose correction-free defect energy levels for bulk LaAlO3 computed using HSE that might serve as a guide in the interpretation of photoluminescence experiments.

Original languageEnglish
Article number214102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number21
DOIs
Publication statusPublished - 3 Dec 2013

Fingerprint

Oxides
Transition metals
metal oxides
transition metals
Defects
defects
functionals
Electron energy levels
Photoluminescence
Energy gap
energy levels
broadband
photoluminescence
predictions
Experiments
Wide band gap semiconductors

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "The properties of many intrinsic defects in the wide-band-gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened hybrid functional alleviates the band-gap underestimation problem, which is common to semilocal functionals; this allows accurate prediction of defect properties. We propose correction-free defect energy levels for bulk LaAlO3 computed using HSE that might serve as a guide in the interpretation of photoluminescence experiments.",
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AB - The properties of many intrinsic defects in the wide-band-gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened hybrid functional alleviates the band-gap underestimation problem, which is common to semilocal functionals; this allows accurate prediction of defect properties. We propose correction-free defect energy levels for bulk LaAlO3 computed using HSE that might serve as a guide in the interpretation of photoluminescence experiments.

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