Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+SOC study

Heusler alloys exhibit diverse functional properties originating from magneto-elastic coupling and attracted significant interest in spintronic applications. We use the full-potential linearized augmented plane wave method to study the electromagnetic, structural, optical and thermoelectric properties of full Heusler Co2VGe alloy. The spin-polarized calculations and the spin-orbit coupling effect (SOC) are carried out to study the properties. The optimization is done in both ferromagnetic and non-magnetic states. The electronic structure shows the full-polarization at the Fermi level and confirms the half-metallic nature of Co2VGe. A band-gap of 0.89eV is achieved in spin-dn states with mBJ and it decreases with SOC up to 0.82eV. The Cobalt-atoms show major contribution to the overall magnetic behavior of the alloy. The optical and the thermoelectric response of Co2VGe are also calculated. In spin-dn states, a high value of Figure of merit i.e. 0.86 is obtained with mBJ and 0.77 with SOC effect at 800 K. •Investigation of the spin-polarized structural, electronic, magnetic and optical properties of full-Heusler Co2VGe alloys is done by first principles calculations with spin-orbit coupling effect.•The electronic band structure and density of states (DOS) shows the half-metallic nature of the alloys with mBJ potantial.•The optical parameters such as real and imaginary parts of dielectric function, refractive index, extension coefficients, and energy loss are also calculated.•The high value of ZT in the spin-dn states shows the possibility to use Co2VGe in thermoelectric devices.