Electronic, Magnetic, and Elastic Properties of FeNi3 and FeNi2Pt

Abstract

The ab initio pseudopotential method relies on Density Functional Theory (DFT), utilizing the generalized gradient approximation (GGA) as outlined by Perdew-Burke-Ernzerhof (PBE). Implemented through the Siesta program, this method examines the structural and optical properties of the nickel-iron alloy (Fe-Ni) that crystallizes in the FeNi3 structure. This approach is highly regarded for its accuracy in predicting the crystal structure and properties of FeNi3. The computed structural parameters align closely with both theoretical and experimental data, confirming the reliability of these predictions. The lattice constants, calculated at zero pressure, match previously reported theoretical and experimental results. Furthermore, the computed properties, including the Band Structure, Total Density of States (DOS), and Partial Density of States (PDOS), and elastic constants values for the alloy, suggesting its suitability for specific applications in targeted fields.