Theoretical study of structural, electronic, elastic and optical properties of Mg1-xCrxS in ferromagnetic rock-salt structure

Abstract

This study focuses on new diluted magnetic semiconductors that have good characteristics. The chemical compound we use in this paper is Mg1-xCrxS (x = 0,0, 0.125, 0.25, 0.50, 0.75) at the ferromagnetic rock salt phase, We used the linearized augmented plane wave method implemented in the wien2k package to simulate compound properties and adopted the WC-GGA approximation to calculate structural and elastic properties and the Tb-mBJ approximation (Tran-Blaha modified Becke-Johnson potential) to calculate electronic, and optical properties.The results obtained prove that the ferromagnetic (FM) phase is more stable than the antiferromagnetic (AFM) and nonmagnetic (NM) phases, the energy band of all ternary compounds Mg1-xCrxS has been shown to be half-metals with a 100% spin polarization at the Fermi level (EF) and total magnetic moment values equal to 4 μB.The study reported that the elastic properties of Mg1-xCrxS (x = 0.125, 0.25, 0.50, 0.75) compounds are mechanically stable with high mechanical anisotropy. The optical spectra of ternary compounds Mg1-xCrxS (x = 0.125, 0.25, 0.50, 0.75) are distinguished from those of MgS by the appearance of additional absorption at low energy. The compounds are dispersive media that show strong absorption in the ultraviolet radiation region observed on the α (ω) curve.