科研之友
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摘要
In this article, a new Heusler alloy V2CuAl with Hg2CuTi-type structure has been obtained by first-principles calculations. The electric structure and magnetic performance of the alloy have also been investigated. The results show that the alloy has a total magnetic moment of 0.87 mu(B) per unit cell obtained by first-principles calculations. In addition, the conducting character and metal property are presented by the majority and minority spin band structures calculations. Furthermore, the magnetic moments of V(1) atom and V(2) atom are 0.36 mu(B) and 0.38 mu(B), respectively, indicating that the alloy is a ferromagnet.
