Abstract
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.
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Qu, Y., Zhang, D., Gao, J. et al. V 2 NiSe: a First-Principles Study. J Supercond Nov Magn 28, 3553–3556 (2015). https://doi.org/10.1007/s10948-015-3187-2
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DOI: https://doi.org/10.1007/s10948-015-3187-2