Study of the effect of doping with (Zn,Tc) on the electronic and optical properties of FeNi 3 alloys: abinition calculation

The structural, electronic and optical properties of the FeNi (2) Zn and FeNi (2) Tc alloys were studied using the first-principles planar wave method compatible with the ultrasoft pseudopotential scheme under the density functional theory (DFT). The calculated equilibrium lattice constant for FeNi (3) is very close with other available results. It turns out that the large contribution of d electrons to the total electronic density of states is dominant, which in turn affects the electronic and magnetic properties of these alloys. The electronic band structure, total and partial electron density were analyzed and it was concluded that the FeNi (2) Tc alloy has greater magnetic properties; absorption coefficient, optical conductivity, and refractive index were calculated for both alloys.