First-Principles Study of Structural, Electronic and Magnetic Properties of Cr-Doped MgS

Abstract

The objective of this work is to predict the structural, electronic and magnetic properties of Mg 1−xCr xS (x = 0, 0.25, 0.50, 0.75 and 1) compound in the zinc blende ferromagnetic phase using the first principal approach. The structural properties are performed using the generalized gradient approximation developed by Perdew–Burk–Ernzerhof (PBE-GGA). However, the electronic and magnetic properties have been performed using the modified Becke–Johnson potential combined with the LDA correlation (mBJLDA) which provides better description of electronic properties than PBE-GGA. The results show that this compound exhibits a half-metallic ferromagnetic character with 100 % spin polarization at the Fermi level. For all Cr concentrations (0.25, 0.50, 0.75 and 1), the total magnetic momentum is equal to 4 μB, and there is a small local magnetic moment on the Mg and S sites. Furthermore the local magnetic moments of Cr atom reduce from their free space charge value.