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dc.contributor.authorZhu, Zhiyong
dc.contributor.authorSchwingenschlögl, Udo
dc.contributor.authorWang, Xuhui
dc.date.accessioned2014-03-23T08:19:38Z
dc.date.available2014-03-23T08:19:38Z
dc.date.issued2011-06-13
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.
dc.identifier.issn00036951
dc.identifier.doi10.1063/1.3599532
dc.identifier.urihttp://hdl.handle.net/10754/314508
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.
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/apl/98/24/10.1063/1.3599532
dc.rightsArchived with thanks to Applied Physics Letters
dc.titleRole of electronic correlations in Ga
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalApplied Physics Letters
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionMaterials Engineering, Open University, Milton Keynes MK7 6AA, United Kingdom
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, United Kingdom
dc.contributor.institutionUniversity of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84, Greece
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
dc.identifier.arxividarXiv:1111.1895
kaust.personZhu, Zhiyong
kaust.personWang, Xuhui
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-13T14:12:02Z


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