The half metallic behavior at high temperature of highly spin-polarized V-based Heusler alloy: DFT calculations

Herein, we have investigated the structural, mechanical, magneto-electronic and thermoelectric properties of Vanadium-based Heusler alloy V2FeGe via the full-potential linearized augmented plane wave (FP-LAPW) method. The calculated equilibrium ground states of properties reveal that the compound favor the XA-type configuration with a ferromagnetic state. Due to the strong d-electron correlations, we have used the GGA+U approach to improve the magneto-electronic properties. The magneto-electronic calculation shows a half-metallic behavior with an integer magnetic moment and large band gap in majority spin channel. The calculated elastic properties show that the compound satisfied the criteria stability and the elastic moduli indicated that the studied compound was ductile and anisotropic material. Finally, the thermoelectric responses were computed to explore the potential of this compound and their analysis results are discussed in detail.