Role of electronic correlations in Ga

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 (GGA) are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of $U_{\rm eff}=1.1$ 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.

3 figures, 2 tables