Half-metallic ferromagnetism in Fe, Co and Ni doped BaS: First principles calculations

Abstract

The first principle investigation of structural, electronic, magnetic and optical properties of Ba sub(1-x)TM sub(x)S (x = 0.25) have been done using FPLAW method within the density functional theory (DFT) using generalized gradient approximation (GGA) for exchange correlation potential using two different functionals which are the PBE-sol and the modified Becke and Johnson local (spin) density approximation (mBJLDA). It was found that mBJLDA functional offer better account for the electronic structure of the Fe, Co and Ni-doped BaS. It was also observed that Fe/Co/Ni d, S p and Ba d states play a major role in determining the electronic properties of this alloy system. Investigation results shows that Ba sub(0.75)(Fe/Co/Ni) sub(0.25)S is ferromagnetic with magnetic moment of 3.72 mu B, 2.73908 mu B and 1.74324 mu B at Fe, Co and Ni sites respectively. Complex dielectric constant epsilon(omega) and normal incidence reflectivity R(omega) are also been investigate for broad range of photon energies. These results are compared with the some reported existing experimental values.