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Co_2YSn(Y=Ti,Zr)电子结构和轨道磁性的第一性原理研究 被引量：4

Density functional theory study on the electronic structure and the orbital magnetic moment of Co_2YSn(Y=Ti,Zr)
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摘要 基于密度泛函理论(DFT)采用第一性原理的全势能线性缀加平面波(FLAPW)的能带计算方法研究了强磁性Heusler合金Co2TiSn和Co2ZrSn的电子能带结构,在计算中考虑了自旋-轨道藕合(SOC)的修正.计算结果表明两种合金在费米面附近的能带结构是一个d-d电子杂化作用形成的能带.分析计算结果发现Co原子对磁矩有主要的贡献,两种Heusler合金的磁矩是由于Co原子3d eg的自旋劈裂形成的,3deg的自旋向下分量是合金的电子态密度(DOS)的主要来源.由能带计算得到Co2TiSn和Co2ZrSn的自旋磁矩分别为1.97μB和1.96μB,其中Co原子在上述两种合金中的自旋磁矩分别是1.01μB和1.02μB,轨道磁矩分别为0.041μB和0.051μB. First-principles density functional calculations are reported for Heusler alloys Co2TiSn and Co2ZrSn by the full-potential linearized augmented planewave method and spin-orbit coupling is included. The calculated results exhibit that Co atoms mainly carry the magnetic moment in two alloys and the spin splits of Co-3deg electrons produce the magnetic moments of alloys. It is found that the density of states of two alloys mainly derives from the contribution of Co-3deg in the minority-spin state. According to the results of calculation, spin magnetic moment of Co2YSn（Y= Ti,Zr）is 1.97 VB and 1.96 VB, respectively. Spin and orbital magnetic moments of Co are 1.01 VB and 0. 041 VB in Co2TiSn, respectively. In Co2ZrSn,they are 1.02 VB and 0. 051 VB.
作者 蔡建秋 谷温静 黄运米 张栋 谭明秋
机构地区 温州大学物理与电子信息学院 浙江大学物理系
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2007年第1期31-39,共9页 Journal of Atomic and Molecular Physics
基金 温州大学校级基金(2005L004)
关键词 HEUSLER合金 电子结构 磁矩 Co2TiSn Co2ZrSn heusler alloy, electronic structure, magnetic moment, Co2TiSn, Co2ZrSn
分类号 O482 [理学—固体物理]
  • 相关文献

参考文献19

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共引文献17

同被引文献66

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引证文献4

二级引证文献11

原子与分子物理学报
2007年 第1期

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