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

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dc.citation.articleNumber214102
dc.citation.issueNumber21
dc.citation.journalTitlePhysical Review B
dc.citation.volumeNumber88
dc.contributor.authorEl-Mellouhi, Fedwa
dc.contributor.authorBrothers, Edward N.
dc.contributor.authorLucero, Melissa J.
dc.contributor.authorScuseria, Gustavo E.
dc.date.accessioned2017-08-04T12:30:01Z
dc.date.available2017-08-04T12:30:01Z
dc.date.issued2013
dc.description.abstractThe 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) [J. Chem. Phys. 118, 8207 (2003)]. 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.
dc.identifier.citationEl-Mellouhi, Fedwa, Brothers, Edward N., Lucero, Melissa J., et al.. "Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3." <i>Physical Review B,</i> 88, no. 21 (2013) American Physical Society: https://doi.org/10.1103/PhysRevB.88.214102.
dc.identifier.digitalRole_screened_exact_exchange
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.88.214102
dc.identifier.urihttps://hdl.handle.net/1911/96589
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleRole of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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