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    Role of electronic correlations in Ga

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    Role of electronic correlations in Ga.pdf
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    Type
    Article
    Authors
    Zhu, Zhiyong
    Schwingenschlögl, Udo cc
    Wang, Xuhui
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2011-06-13
    Permanent link to this record
    http://hdl.handle.net/10754/314508
    
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    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.
    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
    AIP Publishing
    Journal
    Applied Physics Letters
    DOI
    10.1063/1.3599532
    arXiv
    1111.1895
    Additional Links
    http://scitation.aip.org/content/aip/journal/apl/98/24/10.1063/1.3599532
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.3599532
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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