We present our calculation results related to the evolution of the band structure in Fe₂P-type series where iron was substituted by manganese and phosphorus was substituted by silicon, which we obtained using methods based on the density functional theory (DFT). These type of materials are important mainly due to their magnetocaloric and catalytic properties. We show how the peaks in the valence band density of states shift with respect to phosphorus or manganese doping. In addition we provide simulated X-ray Absorption Spectra (XAS) calculated at the Mn L-edge and X-ray Photoemission (XPS) valence band spectra.

中文翻译：

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替代对计算得出的电子结构的影响 ${（{\text{铁}}_{\mathrm{1个}--X}{\text{锰}}_X）}_2{\text{P}}_{\mathrm{1个}--ÿ}{\text{硅}}_{ÿ}$ 系列

我们介绍了我们的计算结果，这些计算结果是使用基于密度泛函理论（DFT）的方法获得的，Fe ₂ P型系列中的能带结构的演化（其中铁被锰取代，磷被硅取代）。这些类型的材料之所以重要，主要是因为它们具有磁热和催化特性。我们展示了相对于磷或锰掺杂，态价带密度的峰如何移动。另外，我们提供了在Mn L边缘和X射线光电子发射（XPS）价带谱计算的模拟X射线吸收谱（XAS）。