Investigation of structural, electronic and magnetic properties of Heusler alloys Ir2VZ (Z = Si, Ge, Sn) for two hypothetical L21 and XA structures: First- principles calculations

In this study, the structural, electronic and magnetic properties of new full Heusler alloys Ir2VZ (Z = Si, Ge, Sn) were studied using the Quantum Espresso software package based on density functional theory. Interchanging the positions of atoms, the calculations were performed for two hypothetical L21 and XA structures. The results showed that, the XA structure of alloys was non-magnetic, while the L21 structure of these alloys was ferrimagnetic. Based on investigation of structural properties of these alloys, it was found that the Ir2VSi alloy is more stable than the other two alloys due to its lowest cohesive energy. Also, the results of calculations on electronic properties show that Ir2VSi, Ir2VGe and Ir2VSn alloys are half-metall, quasi half-metall and metall at equilibrium lattice constants, respectively. Thus Ir2VSi alloy has 100% spin polarization around the Fermi level and its total magnetic moment (3µB/f.u.) exactly follows Slater-Pauling rule.