Ab Initio Investigation of Structural, Electronic, Magnetic and Mechanical Properties of Fe2NiAl1−xGax New Heusler Alloys

Abstract

This work presents ab initio study of the structural, electronic, magnetic and mechanical properties of Fe2NiAl[Formula: see text]Gax Heusler compounds with variable concentrations ([Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]) of Ga. Calculations have performed using the full-potential linearized augmented plane waves (FP-LAPW) method within generalized gradient approximation Perdew–Burke–Ernzerhof (GGA-PBE) formalism in order to describe the exchange–correlation potential. The obtained results showed that the equilibrium parameter values are in good agreement with the available experimental results. In the study of the electronic properties, band structure analysis indicated that all of our compounds have metallic behavior. The calculated total magnetic moments of our Heusler alloys are in line with the Slater–Pauling rule, and they agreed with the results of previous studies. For mechanical properties, shear modulus, Young’s modulus, elastic constants, Poisson’s ratio and shear anisotropy factor have studied. Their obtained values reveal that these compounds are mechanically and dynamically stable.