First principle investigation of structural, electronic and magnetic properties of cubic Cd0.9375TM0.0625S (TM=Ni, Co and Fe)

Abstract

In this study, we investigated the structural, electronic and magnetic properties of Cd0.9375TM0.0625S (TM=Ni, Co and Fe) compounds in zinc blende (B3) ferromagnetic phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the frame work of the density functional theory and the generalized gradient approximation. The analysis of electronic structures shows that Cd0.9375Ni0.0625S, Cd0.9375Co0.0625S and Cd0.9375Fe0.0625S compounds are half-metallic ferromagnets with 100% spin polarization at the Fermi level. This half-metallic behavior is confirmed by the total calculated magnetic moment per Ni, Co and Fe substituted transition metal (TM) atom, which is found to be 2µB, 3µB and 4µB for Cd0.9375TM0.0625S (TM=Ni, Co and Fe) compounds, respectively. Furthermore, we found that the TM-3d states are responsible for generating spin-polarization and magnetic moment in these compounds and we establish that the p-d hybridization reduces the local magnetic moment of TM atoms from its free space charge value and produces small local magnetic moments on nonmagnetic Cd and S host sites. Also, we predicted exchange splitting energy Δx(pd) and exchange constants N0α and N0β. The calculated values validate the ferromagnetic nature of these compounds.