Electronic, Magnetic, and Elastic Features of Quaternary Heusler Alloys: FeVScSb and FeVYSb

This study employs density functional theory to investigate the structural, elastic, electronic, and magnetic properties of FeVScSb and FeVYSb Heusler compounds. FeVScSb exhibits ferromagnetic properties in its stable state, whereas FeVYSb displays ferrimagnetic behavior. The obtained elastic constants (Cij) indicate that FeVScSb and FeVYSb possess mechanical stability and ductility, while also displaying a significant degree of elastic anisotropy. The aggregate magnetic moment of said alloys is determined to be equivalent to 3 μB, in accordance with the Slater–Pauling principle. The investigation of the impact of uniform strain on electronic and magnetic characteristics is conducted. The findings indicate that FeVScSb and FeVYSb exhibit semiconductivity within extensive lattice parameter intervals, ranging from 5.84 to 6.60 Å for FeVScSb and from 6.11 to 6.70 Å for FeVYSb. The Heusler compounds FeVScSb and FeVYSb exhibit half‐metallic behavior within a range of lattice parameters. Specifically, FeVScSb displays this behavior when the lattice parameter varies from 6.61 to 6.72 Å, while FeVYSb exhibits half‐metallicity within the range of 6.71–6.81 Å. Under the influence of strain, the magnetic moment retains a constant value of 3 μB. Therefore, the potential for spintronics is promising.