Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

In this paper, we report some physical properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds using the first-principle investigations employing density functional theory (DFT) within the WIEN2k. Simulations are carried out using the generalized gradient approximation with the addition of the Hubbard U-term (GGA + U), which takes into consideration the effect of on-site Coulombic interactions. All the compounds are found structurally stable, having an optimized phase. The optimum lattice constants, according to the calculations for these compounds, are 6.0206 Å, 6.255 Å, 6.561 Å, and 6.64 Å for ScVX (X = Si, Ge, Sn, and Pb), respectively. Spin-polarized calculations (i.e., spin-up and spin-down) are carried out and in the electronic properties, it is noted that all these compounds possess a small band gap in the spin-down configuration. While in spin-up (spinning the majority channel), the metallic nature is confirmed. As a result, all compounds are half-metallic and are 100 percent spin-polarized at the Fermi level. Elastic properties show that, except the ScVPb, all investigated compounds are ductile. All Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds are highly anisotropic. The total magnetic moments of all compounds exceed 3 μB, thus all compounds exhibit strong ferromagnetic behavior, and the magnetic moment is primarily generated by the Vanadium (V) atom. Furthermore, the ferromagnetic phase is determined to be more energetically advantageous than the paramagnetic phase. As a result, ScVX (X = Si, Ge, Sn, and Pb) compounds are attractive materials for future spintronics applications.