V 2 NiSe: a First-Principles Study

The Heusler alloy system is a rich source of functional materials. We studied the ternary alloy V2NiSe by first-principles calculations to explore for a new functional alloy. We performed geometry optimization for the alloy with Hg2CuTi-type structure and obtained the equilibrium lattice parameter a 0. The magnetic moment of the compound is 0.707 µ B in 1-unit cell. The total density of states and the partial density of states were calculated. The band structure was also studied. The magnetic moment of the two vanadium atoms in 1-unit cell in different space positions is different.