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dc.contributor.authorEl-Mellouhi, Fedwa
Brothers, Edward N.
Lucero, Melissa J.
Scuseria, Gustavo E.
dc.date.accessioned 2017-08-04T12:30:01Z
dc.date.available 2017-08-04T12:30:01Z
dc.date.issued 2013
dc.identifier.citation El-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." Physical Review B, 88, no. 21 (2013) American Physical Society: https://doi.org/10.1103/PhysRevB.88.214102.
dc.identifier.urihttps://hdl.handle.net/1911/96589
dc.description.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) [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.language.iso eng
dc.publisher American Physical Society
dc.rights Article 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.title Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
dc.type Journal article
dc.citation.journalTitle Physical Review B
dc.citation.volumeNumber 88
dc.citation.issueNumber 21
dc.identifier.digital Role_screened_exact_exchange
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.88.214102
dc.type.publication publisher version
dc.citation.articleNumber 214102


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