Investigation of Structural, Magnetic, and Elastic Properties of a New Full-Heusler Alloy Ir₂FeAl

Abstract

In this paper, we studied the magnetic stability, structural, elastic and electronic properties of Ir2FeAl full Heusler compound in the regular phase (Cu2MnAl, prototype L2[Formula: see text], by using the first principle of density functional theory, with the generalized approximation of the GGA gradient. We found that the ferromagnetic state of Ir2FeAl is more stable than the nonmagnetic configuration at their lattice parameters equilibrium. This result was confirmed by the calculation of the cohesive energy. The stability is asserted by the elastic constants and the conditions of the mechanical stability criterion. The band structure and the calculated densities of states (DOS) of this alloy show a semi-metallic behavior. The ferromagnetic performance of Ir2FeAl is confirmed by the total magnetic moment of 4.28 [Formula: see text], where its major contribution comes from Fe atoms. We estimated the Debye temperature of Ir2FeAl from the average speed of sound. This is the first quantitative theoretical prediction of the elastic properties of the Ir2FeAl compound, and it still awaits experimental confirmation.