Role of electronic correlations in Ga

Handle URI:
http://hdl.handle.net/10754/314508
Title:
Role of electronic correlations in Ga
Authors:
Zhu, Zhiyong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Wang, Xuhui
Abstract:
An extended around mean field (AMF) functional for less localized pelectrons is developed to quantify the influence of electronic correlations in α-Ga. Both the local density approximation (LDA) and generalized gradient approximation are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of Ueff=1.1 eV, as obtained from constraint LDA calculations, reduces the deviations by about 20%. The symmetry lowering coming along with the electronic correlations turns out to be in line with the Ga phase diagram.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Zhu Z, Wang X, Schwingenschlögl U (2011) Role of electronic correlations in Ga. Appl Phys Lett 98: 241902. doi:10.1063/1.3599532.
Publisher:
American Institute of Physics
Journal:
Applied Physics Letters
Issue Date:
13-Jun-2011
DOI:
10.1063/1.3599532
Type:
Article
ISSN:
00036951
Additional Links:
http://scitation.aip.org/content/aip/journal/apl/98/24/10.1063/1.3599532
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorWang, Xuhuien
dc.date.accessioned2014-03-23T08:19:38Z-
dc.date.available2014-03-23T08:19:38Z-
dc.date.issued2011-06-13en
dc.identifier.citationZhu Z, Wang X, Schwingenschlögl U (2011) Role of electronic correlations in Ga. Appl Phys Lett 98: 241902. doi:10.1063/1.3599532.en
dc.identifier.issn00036951en
dc.identifier.doi10.1063/1.3599532en
dc.identifier.urihttp://hdl.handle.net/10754/314508en
dc.description.abstractAn extended around mean field (AMF) functional for less localized pelectrons is developed to quantify the influence of electronic correlations in α-Ga. Both the local density approximation (LDA) and generalized gradient approximation are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of Ueff=1.1 eV, as obtained from constraint LDA calculations, reduces the deviations by about 20%. The symmetry lowering coming along with the electronic correlations turns out to be in line with the Ga phase diagram.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/apl/98/24/10.1063/1.3599532en
dc.rightsArchived with thanks to Applied Physics Lettersen
dc.titleRole of electronic correlations in Gaen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalApplied Physics Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdomen
dc.contributor.institutionUniversity of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84, Greeceen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorZhu, Zhiyongen
kaust.authorWang, Xuhuien
kaust.authorSchwingenschlögl, Udoen
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