An extended around mean field (AMF) functional for less localized electrons is developed to quantify the influence of electronic correlations in . 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 , 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.
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