Theoretical insight into the stability, magneto-electronic and thermoelectric properties of V2MnAs Heusler alloy

Recognized for its precision in investigating physical properties, we employed the full-potential linearized augmented plane wave (FP-LAPW) method in this study to scrutinize the mechanical, electronic, magnetic, and thermoelectric properties of the V2MnAs full-Heusler (FH) alloy. The phase stability calculation of the V2MnAs FH alloy predicts stability in an XA-type configuration with a ferrimagnetic (FiM) state. We calculated ground state properties, including lattice parameters, elastic constants, bulk modulus, and pressure derivatives. Magneto-electronic calculations indicate that the V2MnAs FH alloy displays half-metallic behavior, accompanied and confirmed by an integer magnetic moment. Analysis of the bulk-to-shear modulus B/G ratio (Pugh’s ratio) and Poisson’s ratio values reveals the ductility of the V2MnAs FH alloy. The anisotropic factor suggests that V2MnAs FH alloy exhibit anisotropic. Finally, we computed thermoelectric responses to explore the potential of the V2MnAs FH alloy, and we provided an in-depth discussion of the analysis results. This sheds light on the alloy’s thermoelectric capabilities and potential applications.