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- W2034358528 abstract "An extended around mean field (AMF) functional for less localized p electrons 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." @default.
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- W2034358528 date "2011-06-13" @default.
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- W2034358528 title "Role of electronic correlations in Ga" @default.
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- W2034358528 doi "https://doi.org/10.1063/1.3599532" @default.
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