Half-metallic ferromagnetism in Tc and Ag doped MgO: An ab-initio study

Abstract Electronic, structural and magnetic properties were investigated using a Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the framework of Density Functional Theory (DFT). The host compound MgO was doped with transition metal atoms Tc and Ag in the doping concentration of 12.5% to replace Mg atom. After substitution of atoms, the compounds of Tc 0.125 Mg 0.875 O and Ag 0.125 Mg 0.875 O were formed which favor half-metallic ferromagnetism. The Density Of States (DOS) and band structure of these doped compounds were plotted and they exhibit band gap at the Fermi level (E F ) in majority spin channel. Volume optimization predicts that the compounds are more stable in ferro-magnetic state than in the para-magnetic state. The doped atoms play a vital role in increasing the magnetic moments of the super cells.