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dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorSchuster, Cosima B.
dc.contributor.authorFrésard, Raymond
dc.date.accessioned2015-08-03T09:57:52Z
dc.date.available2015-08-03T09:57:52Z
dc.date.issued2012-07-23
dc.identifier.issn18626254
dc.identifier.doi10.1002/pssr.201206275
dc.identifier.urihttp://hdl.handle.net/10754/562246
dc.description.abstractHypothetical compounds based on a sapphire host are investigated with respect to their structural as well as electronic features. The results are obtained by electronic structure calculations within density functional theory and the generalized gradient approximation. A quarter of the Al atoms in Al 2O 3 is replaced by a 4d transition metal M ion, with d 0 to d 9 electronic configuration. We perform structure optimizations for all the compounds and analyze the electronic states. Due to the sizeable band gap of the Al 2O 3 host, we can identify promising candidates for transparent bulk metals. We explain the mechanisms leading to this combination of materials properties. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.description.sponsorshipUseful discussions with K. Poeppelmeier and U. Luders are warmly acknowledged. Financial support by the Deutsche Forschungsgemeinschaft within TRR 80 (CS), by the Region Basse-Normandie and the Ministere de la Recherche is gratefully acknowledged.
dc.publisherWiley
dc.subjectDensity functional theory
dc.subjectElectronic structure
dc.subjectTransparent conductors
dc.titleA route to transparent bulk metals
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalphysica status solidi (RRL) - Rapid Research Letters
dc.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germany
dc.contributor.institutionLaboratoire CRISMAT, UMR CNRS-ENSICAEN 6508, 14050 Caen, France
kaust.personSchwingenschlögl, Udo
dc.date.published-online2012-07-23
dc.date.published-print2012-08


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