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中国物理学会期刊

新超导体MgCNi3的虚晶掺杂研究

CSTR: 32037.14.aps.55.6580

Virtual-crystal doping study in novel superconductor MgCNi3

CSTR: 32037.14.aps.55.6580
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  • 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-xAlxCNi3(0≤x≤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.

     

    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-xAlxCNi3(0≤x≤0.5), the superconductivity and magnetic fluctuations decrease gradually with increasing doping. For hole-doped Mg1-xNaxCNi3 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.

     

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