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

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 Tc0.125Mg0.875O and Ag0.125Mg0.875O 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 (EF) 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. (C) 2019 Elsevier B.V. All rights reserved.