First principles study of structural, electronic, magnetic and elastic properties of Mg0.75TM0.25S (TM=Mn, Fe, Co, Ni)

The objective of this work is to predict the structural, electronic, magnetic and elastic properties of Mg1−xTMxS (TM=Mn, Fe, Co and Ni) compound in the zinc blende Ferromagnetic phase using first principal approach. The structural and elastic properties are performed using the generalized gradient approximation proposed by Wu and Cohen(WC-GGA). However, the electronic and magnetic properties have been performed using modified Becke-Johnson potential combined with the LDA correlation (mBJLDA). The results show that all compounds Mg1−xMnxS, Mg1−xFexS and Mg1−xNixS exhibit a half-metallic ferromagnetic character with 100% spin-polarization at the Fermi level, except Mg1−xCoxS is a metal. For each compounds study here, the total magnetic momentum is an integer equal to magnetic moments of TM atom in their free space charge value. Due to the p-d hybridization, there is a small local magnetic moment on the Mg and S sites; whereas, the local magnetic moments of TM atom reduce from their free space charge value. In addition, we investigate the mechanical behavior of MgS and Mg1−xTMxS; all compounds studied here are mechanically stable and exhibit a strong anisotropic behavior.