用MS Xα方法研究了非氧化物超导材料MgCNi3的电子结构 .研究结果显示 ,态密度分布曲线的主峰靠近Fermi面 ,主要来自于Ni的d电子的贡献 .用T(T =Co ,Mn ,Cu)替代MgCNi3中的部分Ni形成化合物MgCNi2 T ,替代使Ni的价电子数减小 ,价态发生变化 ,Fermi面处态密度N(EF)减小 .计算结果表明 :无论是电子掺杂 (Cu)还是空穴掺杂 (Co ,Mn) ,MgCNi3的超导电性都被抑制 ;Mn掺杂比Co掺杂更快地抑制超导电性 ,Co是作为空穴掺杂而不是作为磁性杂质掺杂去抑制超导 The electronic structure of MgCNi3, a non-oxide superconducting material, was investigated by MS Xα method. The results show that the main peak of the density distribution curve is close to the Fermi surface, mainly due to the contribution of d electrons from Ni.Using T (T = Co, Mn, Cu) instead of part of Ni in MgCNi3 to form compound MgCNi2T, the valence state changes and the density of state N (EF) decreases at Fermi surface instead of reducing the valence number of Ni. The calculated results show that both electron doping Cu, or hole doping (Co, Mn), the superconductivity of MgCNi3 is suppressed; Mn doping suppresses superconductivity more rapidly than Co doping, and Co is doped as a hole instead of as a magnetic impurity Miscellaneous to suppress superconductivity