Structural, electronic and magnetic properties of CoZrIrSi quaternary Heusler alloy: First-principles study

Spin polarized structural, electronic and magnetic properties of new quaternary Heusler alloy CoZrIrSi have been studied using the first-principles calculation based on density functional theory. Interchanging the positions of atoms, the calculations were performed for three types of Heusler alloy CoZrIrSi. The results clearly showed that all three types of Heusler alloy CoZrIrSi were structurally stable in ferri-magnetic phase and their total spin magnetic moments (mu(t) = 2 mu(B)/cell) were in accordance with Slater-Pauling rule. Based on investigation of structural properties of Heusler alloy CoZrIrSi, it was found that the type 2 structure of CoZrIrSi was more stable than others due to its lowest cohesive energy. Based on the results of studies undertaken on electronic properties of Heusler alloy CoZrIrSi using GGA-PBE calculations, it was clearly seen that the type 2 structure possessed half-metallic characteristic due to overlapping between conduction and valance band at the Fermi level only for spin-down channel. Thus, type 2 structure of CoZrIrSi had 100% spin polarization. It can be considered a good candidate for spintronics applications. (C) 2019 Elsevier B.V. All rights reserved.