GW study of the half-metallic Heusler compounds Co2MnSi and Co2FeSi
GW study of the half-metallic Heusler compounds Co2MnSi and Co2FeSi
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DOI：
10.1103/physrevb.86.245115
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发表时间：
2012-12-14
影响因子：
3.7
通讯作者：
Bluegel, Stefan
中科院分区：
文献类型：
--
作者：
Meinert, Markus;Friedrich, Christoph;Bluegel, Stefan
在无可调参数的全电子框架下，采用单次GW近似计算了Co_2MnSi和Co_2FeSi Heusler化合物的准粒子谱.对于Co2 FeSi的多体修正是至关重要的：一个赝隙打开和良好的协议的磁矩与实验获得。然而，除此之外，相对于密度泛函理论出发点的变化是适度的。对于这两种情况下，我们发现，光电发射和X射线吸收光谱很好地描述了计算。通过与GW态密度的比较，我们得出结论，Kohn-Sham本征值谱提供了一个合理的近似的准粒子谱的Heusler化合物在这项工作中考虑。DOI：10.1103/PhysRevB.86.245115
Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body corrections are crucial: a pseudogap opens and good agreement of the magnetic moment with experiment is obtained. Otherwise, however, the changes with respect to the density-functional-theory starting point are moderate. For both cases we find that photoemission and x-ray absorption spectra are well described by the calculations. By comparison with the GW density of states, we conclude that the Kohn-Sham eigenvalue spectrum provides a reasonable approximation for the quasiparticle spectrum of the Heusler compounds considered in this work. DOI: 10.1103/PhysRevB.86.245115