中文摘要：

用全势线性缀加平面波方法，考虑局域自旋密度近似研究虚晶掺杂MgCNi3的超导电性和磁性．计算了自旋极化能带结构、体弹性模量和它对压力的导数、原子磁矩m及其变化率．计算结果表明，对于电子掺杂的Mg1-x AlxCNi3（0≤z≤0．5），超导电性和磁涨落随掺杂量的增加逐渐减小．空穴掺杂的Mg1-xNaxCNi3，在x=0．12处出现铁磁相变，超导电性消失．在MgcNi3少量空穴掺杂区域（0≤x〈0．12），表现为超导与磁涨落共存的不稳定状态．

英文摘要：

Using full potential linearized augmented plane wave method and considering local spin density approximation, we study superconducting and magnetic properties in virtual-crystal doped MgCNi3 . The electronic band structure, bulk modulus and its pressure derivative, magnetic moment and its variation rate are calculated, It is found that： for electron-doped Mg1-x Alx CNi3 （0≤ x ≤0.5）, the superconductivity and magnetic fluctuations decrease gradually with increasing doping. For hole-doped Mg1-x NaxCNi3 with x = 0.12, a ferromagnetic phase transition occurs and superconductivity disappears. In the hole doping range of 0 ≤ x≤ 0.12, there is the unstable superconducting state with spin fluctuations.