Investigations of Structural, Electronic, and Magnetic Properties of CuMnAlSe3-Chalcogenide: FP-LAPW Method

S. Didaouia, S. Fetaha, A. Bentabetb aDepartment of Physics, Faculty of Science, University of M'sila, 28000, Algeria bInstitute of Sciences and Technologies, University of Bordj Bou Arreridj 34000, Algeria

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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 - Γp) of 1.825 eV.

DOI:10.12693/APhysPolA.137.473 topics: quaternary chalcogenides, half-metallic, physics properties, DFT\\vs*{10pt}