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总能量计算结果表明:在VAl3中四方相D022在能量上比立方L12相优越,并与实验结果一致;且D022相在EF处的状态密度值比L12相的相应值小两个数量级。The results of the total energy calculation showed that in VA13 the tetragonal D022 phase (structure) is energetically favored as compared to the cubic L12 phase, this consists with experiment. In addition, the density of states at EF in D022 phase is two orders of magnitude smaller than that in the L12 phase.







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