Phase stability, magnetism and generalized electron-filling rule of vanadium-based inverse Heusler compounds

By using first-principles calculations, we have systematically investigated the phase stability, magnetism and electron-filling behavior of vanadium-based inverse Heusler compounds. Our calculation results indicate that, due to the complex hybridization of the d orbitals for the vanadium atom, the electronic structures of the vanadium-based inverse Heusler compounds show two opened gaps (one locates in the spin-up channel and the other in the spin-down channel) near the Fermi level, originating from different bonding states. Based on the unique electronic structures, we proposed a generalized electron-filling rule, which can qualitatively explain the unusual change of the molecular spin magnetic moment as a function of the total number of valence electrons observed in the vanadium-based inverse Heusler compounds. Moreover, most of the vanadium-based inverse Heusler compounds have a negative formation energy, which indicates that they are promising to be synthesized experimentally