Study of structural, elastic, electronic, optical and magnetic properties of Heusler Mn2NiAl: Ab initio calculations

Abstract

In this paper, we will investigate the structural, electronic, mechanical, magnetic and optical properties of Heusler Mn2NiAl (MNA) compound using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) of the full potential linearized augmented plane-wave method for exchange and use correlations, modified Becke–Johnson and GGA+U Hubbard parameter. The calculated band structure (BS) and density of states (DOS) of MNA showed a metallic (GGA), nearly half-metallic (mBJ) and half metallic (GGA+U) behavior. Moreover, the magnetic computed magnetic moments by GGA+U are higher compared to GGA and mBJ results. Bulk modulus, shear modulus, Voigt and Reuss polycrystalline elastic modulus, Debye temperature, sound velocities, the melting temperatures, [Formula: see text] ratio, Young’s modulus and Poisson’s ratio were obtained. The elastic anisotropy of MNA alloy was analyzed using 2D and 3D figures of directional dependence of Poisson’s ratio, shear modulus, linear compressibility and Young’s modulus. Studies have shown that the Heusler material MNA has magnetic and anisotropic properties and is mechanically stable.