We performed first-principles calculations to investigate the effect of Cu or Fe partial substitution in MnCoGe on the stabilization of the hexagonal structure. In the case of Cu partial substitution at.v = 0.125, a substitution for one site is more effective than that for both sites. In the case of Fe partial substitution at x = 0.125, there is no difference between two types of substitution for both sites and the Mn site. The result of Fe partial substitution at x = 0.25 indicates that Fe partial substitution for both sites is more effective than that for the Mn or the Co site.
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