Electronic and Optical Properties of FeNi2Mn and FeNi2Cr Alloys Using the Density Function Theory

Abstract

Iron and nickel alloys attract great interest from researchers due to their distinctive properties and thus their use in many technological and practical applications. The structural, electronic and optical properties of the FeNi₂Mn and FeNi₂Cr alloys were studied using the first-principles planar wave method compatible with the ultra-soft pseudo potential scheme under the density functional theory (DFT). The calculated equilibrium lattice constant for FeNi₃ is very close with other available results. It turns out that the large contribution of d electrons in 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 FeNi₂Cr alloy has a greater magnetic, the absorption coefficient, optical conductivity, and refractive index of the two alloys were calculated and analyzed, and based on that, they will be used in the appropriate technological applications.