Effect of spin orbit coupling on opto-electronic and magnetic properties of full Heusler alloy, Ru2CrAl for spintronic and optical devices: Theoretical investigations using DFT

Abstract

In the present investigation, Ru based Heusler alloy, Ru2CrAl compound has been investigated for structural, electronic, magnetic and optical properties under the realm of density functional theory (DFT) with and without spin orbit coupling (SOC). To the best of my knowledge, there is no such report on spin-orbit effect on physical and optical properties of Ru2CrAl compound. Band structure and density of state (DOS) profile shows ferromagnetic character of Ru2CrAl Heusler alloy. Spin magnetic moment in a cell was found to be ~ 1.09 µB which is in line with the well-known Slater-Pauling behavior (Mt = Zt – 24). Magnetic moment was found to increase on inclusion of SOC. Major contribution to the electronic and magnetic properties was found to be due to Cr-3d electronic states. Clear effect of SOC was observed on the compound which is well correlated with different physical properties. Calculated structural, electronic and magnetic properties are in good agreement to each other and shows potential for applications in spintronic devices. Optical parameters viz. dielectric constant, absorption, refractive index and conductivity etc., were studied for first time in detail for the Ru2CrAl compound which reveals its usefulness for the optical devices operated in the visible part of the electromagnetic spectrum.