NiMnSb的半金属丰度：从头算参数的变分聚类方法
Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters
摘要：
采用密度泛函和多体方法研究了半金属铁磁体NiMnSb中的电子关联效应。从一个包含Mn和Ni-d轨道的多轨道Hubbard模型出发，用变分聚类方法求解多体问题。在计算中得到的态密度示出了一个强大的光谱重量转移到费米能级在被占领的导电多数自旋通道相对于不相关的情况下，以及国家与消失的准粒子重量在少数自旋间隙。虽然这两个功能产生竞争的影响，总体结果是一个强大的费米能级的自旋极化相对于不相关的情况下减少。这一结果强调了相关性在这种材料中的重要性。
英文摘要：
Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-orbital Hubbard-model including Mn and Ni-d orbitals, the many-body problem is addressed via the Variational Cluster Approach. The density of states obtained in the calculation shows a strong spectral weight transfer towards the Fermi level in the occupied conducting majority spin channel with respect to the uncorrelated case, as well as states with vanishing quasiparticle weight in the minority spin gap. Although the two features produce competing effects, the overall outcome is a strong reduction of the spin polarisation at the Fermi level with respect to the uncorrelated case. This result emphasizes the importance of correlation in this material.
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