Electronic and Optical Properties of Feni3 Alloy

Abstract

The ab initio pseudopotential method is based on Density Functional Theory (DFT), where we use the generalized gradient approximation (GGA) according to the scheme described by Perdew-Burke-Ernzerhof (PBE). The method is embodied using the Siesta program, which works to study the structural, and optical properties of the nickel iron alloy (Fe-Ni) which crystallizesas (FeNi₃). In fact, this method is one of the best methods for predicting the crystal structure and alloy propertiesof FeNi₃. In fact, the calculated structural parameters for this compound are very consistent with the available theoretical and experimental data, so these results can be considered as a good prediction. The lattice constants was calculated at zero pressure value, to be consistent with previous theoretical and experimental results. All the calculated properties, such as the absorption coefficient, reflectivity and optical conductivity show that the alloy has distinctive values. This is what makes us think of using it for specific applications in specific fields.