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

Abstract The objective of this work is to predict the structural, electronic, magnetic and elastic properties of Mg 1−x TM x S (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 Mg 1−x Mn x S, Mg 1−x Fe x S and Mg 1−x Ni x S exhibit a half-metallic ferromagnetic character with 100% spin-polarization at the Fermi level, except Mg 1−x Co x S 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 Mg 1−x TM x S; all compounds studied here are mechanically stable and exhibit a strong anisotropic behavior.