First-principle study for full-Heusler compounds V2YAl (Y = V, Cr, Mn, Fe, Co, Ni) and a discussion to Slater–Pauling rule

We studied the electronic structure and magnetic properties of Heusler compounds V2YAl (Y = V, Cr, Mn, Fe, Co, Ni) by the first-principle calculations. We achieved three half-metallic ferrimagnets (HMFIs) in equilibrium lattice constants and one in a proper lattice distortion. The relationship between their Mt (the molecular magnetic moment) and Zt (the valence concentration) was investigated. It was found that the relationship do not agree with the Slater–Pauling rule. A discussion to Slater–Pauling rule was carried out and an extension form of Slater–Pauling rule for half-metallic Heusler compounds was given.

► We studied the electronic structures and magnetism of V2-based Heusler compounds. ► They are proved stable in Hg2CuTi-type structure. ► Three of the compounds exhibit half-metallictiy at their equilibrium lattice constant. ► Their half-metallic gaps occur in minority-spin bands and follow the rule: Mt = Zt − 18.