First-Principles Calculation of Structural, Electronic, Magnetic and Elastic Properties of Quaternary Heusler Fe Ni Cr Al and Fe Ni Cr Ga Alloys
- The structural, electronic, magnetic and elastic properties of quaternary Heusler FeNiCrAl and FeNiCrGa alloys have been studied using FP - LAPW method. From the spin polarised total energy calculation, it is found that the compounds FeNiCrAl and FeNiCrGa are stable in ferromagnetic (FM) phase. The spin-polarized energy bands of these compounds show that the majority spin channel has metallic nature and the minority spin channel has a semiconducting gap with a value of 0.804 eV and 1.122 eV for FeNiCrAl and FeNiCrGa respectively, resulting in a stable halfmetallic ferromagnetic (HMF) behaviour with total magnetic moment of 3.0 μB per formula unit at their equilibrium volume. Investigation of density of states of these compounds indicates that the magnetic moment mainly originates from the strong spin-polarization of 3d like states of Cr and partial contribution of 3d electrons of both Ni and Fe atoms. The elastic constants and their derived moduli show that FeNiCrAl and FeNiCrGa are ductile in nature. All these properties make FeNiCrAl and FeNiCrGa alloys promising for spintronics applications. Keywords - Spintronics, Quaternary Heusler Alloys, DFT, Half Metallic Ferromagnetic.