First principles understanding of structural electronic and magnetic properties of new quaternary Heusler alloy: FeVRuSi

Abstract

In this article, we present the electronic structure and magnetic properties of half-metallic FeVRuSi quaternary Heusler alloy using first–principles calculations. Structural optimizations in all the three possible prototypes lead to the Y-III type as its stable ground state structure in F-43m phase. Spin-polarized electronic structure shows that the material is a semiconductor in the spin down channel while as the metallic character is displayed in spin up channel. It is established that the shape and size of spin down gap is mainly determined by d–d hybridization between the d-states of transition metal atoms Fe and V. The observed total ferromagnetic spin moment of 0.99 μB is contributed mainly by the Fe atom in its unit cell. Covalent type bonding among the constituent atoms is reflected from the electron density plot. This work is liable to inspire the functionalization of transition metal-based alloys for future magneto-electronic and spintronic device applications.