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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Research Article| June 13 2011
Role of electronic correlations in Ga
Zhiyong Zhu, Xuhui Wang, Udo Schwingenschlögl; Role of electronic correlations in Ga. Appl. Phys. Lett. 13 June 2011; 98 (24): 241902. https://doi.org/10.1063/1.3599532
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