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摘要: 运用第一性原理全势线性缀加平面波方法研究了反钙钛矿结构 (Fe1-x Nx)4N化合物的结构和磁性质.计算了化合物晶格常数随Ni含量的变化关系;总能的计算表明镍原子优先占据角点位;结合能的计算结果显示随镍含量的增加化合物的相稳定性先上升后下降,在镍含量达到25%时化合物呈最稳定相,在镍含量大于75%后不会形成稳定相,这些结果均与实验结果一致.讨论了不同交换关联势对化合物磁矩计算结果的影响.Abstract: The structural and magnetic properties of the antiperovskite (Fe1-x Nx)4N compounds were investigated by employing a full potential linearized augmented plane wave method (FPLAPW).The dependence of lattice constants on the content of Ni was calculated.The calculated results of total energy imply that Ni prefers to occupy the corner sites rather than the facecenter sites.The investigation of the dependence of the binding energy of (Fe1-x Nx)4N on the Ni content indicates that the stabilization of ( (Fe1-x Nx)4N increases firstly and then decreases. The compound reaches the most stabilization at x=0.25.After x0.75, it becomes unstable, which is agreed with the result of experiment very well.The effects of different exchange correlation potentials on the magnetic moment were discussed.
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