Electronic structures, magnetic properties and half-metallicity in the Heusler alloy Hf2VAl

In this work, the electronic structure, magnetic and half-metallic properties of the Hf2VAl alloy were studied by means of first-principles calculations. Based on the calculated band structures, we found that the Hf2VAl alloy with inverse Heusler structure was a half-metallic ferrimagnet. The total magnetic moment of the Hf2VAl alloy with inverse Heusler structure was 2 µB per formula unit, and it obeys the Slater-Pauling rule: Mt = 18- Zt. (Mt is the total magnetic moment per unit cell and Zt is the valence concentration). The origin of the half-metallicity in the Hf2VAl alloy was also well discussed via a schematic diagram of the possible d-d hybridization between the transition-metal elements Hf and V in the current work. The relationship between the total and atomic magnetic moments, calculated spin polarization, and the lattice constants have been studied. Finally, we reveal that this alloy is stable according to the calculated cohesive energy and formation energy. The Hf2VAl alloy may be a good candidate for practical applications in spintronics.