LAUSR

A theoretical study of the structural, electronic and magnetic properties of the quaternary chalcogenide CuMnAlSe3 crystal is done by means of spin-polarized density functional theory calculations. The framework of FP-LAPW method is used within the generalized gradient approximation, based on Perdew 2008 functional GGA-PBEsol. The calculated equilibrium structural parameters are in good agreement with the available experimental data. Based on the analysis of the spin-polarized band structures and density of states, we predict the half-metallic character of the studied compound, with a half-metallic gap of 0.962 eV, and a total magnetic moment of 6μB per unit-cell. We find that the inclusion of the electronic exchange-correlation through the newly developed TB-mBJ improves the description of the electronic structure. The TB-mBJ yields an indirect band gap (X Γ ) of 1.825 eV.