A route to transparent bulk metals

Handle URI:
http://hdl.handle.net/10754/562246
Title:
A route to transparent bulk metals
Authors:
Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Schuster, Cosima B.; Frésard, Raymond
Abstract:
Hypothetical 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Wiley-Blackwell
Journal:
physica status solidi (RRL) - Rapid Research Letters
Issue Date:
23-Jul-2012
DOI:
10.1002/pssr.201206275
Type:
Article
ISSN:
18626254
Sponsors:
Useful 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorSchuster, Cosima B.en
dc.contributor.authorFrésard, Raymonden
dc.date.accessioned2015-08-03T09:57:52Zen
dc.date.available2015-08-03T09:57:52Zen
dc.date.issued2012-07-23en
dc.identifier.issn18626254en
dc.identifier.doi10.1002/pssr.201206275en
dc.identifier.urihttp://hdl.handle.net/10754/562246en
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.en
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.en
dc.publisherWiley-Blackwellen
dc.subjectDensity functional theoryen
dc.subjectElectronic structureen
dc.subjectTransparent conductorsen
dc.titleA route to transparent bulk metalsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalphysica status solidi (RRL) - Rapid Research Lettersen
dc.contributor.institutionInstitut für Physik, Universität Augsburg, 86135 Augsburg, Germanyen
dc.contributor.institutionLaboratoire CRISMAT, UMR CNRS-ENSICAEN 6508, 14050 Caen, Franceen
kaust.authorSchwingenschlögl, Udoen
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