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

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dc.citation.articleNumber214102en_US
dc.citation.issueNumber21en_US
dc.citation.journalTitlePhysical Review Ben_US
dc.citation.volumeNumber88en_US
dc.contributor.authorEl-Mellouhi, Fedwaen_US
dc.contributor.authorBrothers, Edward N.en_US
dc.contributor.authorLucero, Melissa J.en_US
dc.contributor.authorScuseria, Gustavo E.en_US
dc.date.accessioned2017-08-04T12:30:01Zen_US
dc.date.available2017-08-04T12:30:01Zen_US
dc.date.issued2013en_US
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.en_US
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.en_US
dc.identifier.digitalRole_screened_exact_exchangeen_US
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.88.214102en_US
dc.identifier.urihttps://hdl.handle.net/1911/96589en_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
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.en_US
dc.titleRole of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3en_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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