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Chemical Potential Shift Of Fe_(3-x)v_xsi Studied By Hard X-ray Photoemission

机译：硬X射线光发射研究Fe_（3-x）v_xsi的化学势移

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Core-level photoemission spectra of Fe_(3-x)V_xSi alloys with inequivalent Fe_Ⅰ and Fe_Ⅱ sites are investigated via hard x-ray photoemission spectroscopy over the entire doping range x=0-1. All the measured 1s core-level peaks are found to shift to higher binding energy with increasing V concentration. First-principles, all electron charge- and spin-self-consistent electronic structure computations within the framework of the local-spin-density approximation are used to interpret the experimental results. The measured size of energy shift in going from x=0 to 1 is consistent with the corresponding theoretical value for the Fe_Ⅱ and Si 1s core levels, whereas for the Fe_Ⅰ and V core levels the computed shifts are generally larger than the experimental values. We ascribe these discrepancies to the effects of the core-hole screening in the final state which are not accounted for in the computations. In a rigid-band model the chemical potential and the core-level binding energies are expected to decrease with V doping as electrons are depleted from the Fermi energy. The observed increase in the binding energy of core levels thus supports a picture of the electronic structure where V doping induces a "pseudogap" or a region of reduced density of states in the vicinity of the Fermi energy.
机译：通过硬x射线光电子能谱研究了在整个掺杂范围x = 0-1上具有不等价的Fe_Ⅰ和Fe_Ⅱ位的Fe_（3-x）V_xSi合金的核能级光发射光谱。发现随着V浓度的增加，所有测得的1s核心水平峰均移至更高的结合能。第一性原理是，在局部自旋密度近似的框架内，所有电子电荷和自旋自洽的电子结构计算被用来解释实验结果。从x = 0到1的实测能量位移大小与Fe_Ⅱ和Si 1s芯能级的相应理论值一致，而对于Fe_Ⅰ和V 1芯能级，计算出的位移通常大于实验值。我们将这些差异归因于最终状态下的核孔筛分效应，这些效应并未在计算中予以考虑。在刚性带模型中，随着电子从费米能量中耗尽，预计化学势和核心能级结合能会随着V掺杂而降低。因此，观察到的核心能级的结合能的增加支持了电子结构的图片，其中V掺杂在费米能附近感应出“伪dog变”或状态密度降低的区域。

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