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VNiSe: a First-Principles Study

Journal of Superconductivity and Novel Magnetism, ISSN: 1557-1947, Vol: 28, Issue: 12, Page: 3553-3556
2015
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Article Description

The Heusler alloy system is a rich source of functional materials. We studied the ternary alloy VNiSe by first-principles calculations to explore for a new functional alloy. We performed geometry optimization for the alloy with HgCuTi-type structure and obtained the equilibrium lattice parameter a. The magnetic moment of the compound is 0.707 µ 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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