化学无序对NiMnSb的影响的出现电位研究
Effect of chemical disorder on NiMnSb investigated by Appearance Potential Spectroscopy: a theoretical study
摘要：
半Heusler合金NiMnSb是一种具有独特应用前景的局域磁矩铁磁体。能带结构的计算预测，在费米能级的主要带，从而表明{100%}自旋极化。当人们考虑功能材料的应用和设计时，必须考虑这些材料中化学无序的影响。的磁化强度，自旋极化，和电子结构，预计是敏感的结构和化学计量的变化。在这方面的贡献，我们报告的自旋相关的电子结构的NiMnSb的调查。利用从头算相干势近似方法研究了化学无序对未占电子态密度的影响。的理论分析进行了讨论，以及相应的自旋分辨出现电位光谱测量。我们的理论方法描述的光谱的矩阵元素加权，轨道分辨的态密度的完全相对论自卷积。
英文摘要：
The half-Heusler alloy NiMnSb is one of the local-moment ferromagnets with unique properties for future applications. Band structure calculations predict exclusively majority bands at the Fermi level, thus indicating {100%} spin polarization there. As one thinks about applications and the design of functional materials, the influence of chemical disorder in these materials must be considered. The magnetization, spin polarization, and electronic structure are expected to be sensitive to structural and stoichiometric changes. In this contribution, we report on an investigation of the spin-dependent electronic structure of NiMnSb. We studied the influence of chemical disorder on the unoccupied electronic density of states by use of the ab-initio Coherent Potential Approximation method. The theoretical analysis is discussed along with corresponding spin-resolved Appearance Potential Spectroscopy measurements. Our theoretical approach describes the spectra as the fully-relativistic self-convolution of the matrix-element weighted, orbitally resolved density of states.
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