从Mn $_4$ Si $_7$开始的高级锰硅化物能带结构的模拟
Modeling the band structure of the higher manganese silicides starting from Mn$_4$Si$_7$
摘要：
具有化学式MnSi $_x$（$x \approx 1.73 - 1.75$）的高硅化锰（HMS）由于其作为热电材料的潜在应用而引起了很多关注。虽然HMS的电子能带结构以前已经使用第一原理计算进行了研究，但Mn和Si原子的晶体结构与它们的能带结构之间的关系还没有得到很好的理解。在这里，我们研究Mn $_4$ Si $_7$使用第一原理计算，并表明，由5个Mn原子组成的半电池是Mn $_4$ Si $_7$的基本组成部分。利用这一见解，我们构建了Mn $_4$ Si $_7$和其他HMS（包括Mn $_{11}$ Si $_{19}$和Mn $_{15}$ Si $_{26}$）的最小紧束缚模型。Si原子所起的作用和实现更高品质因数的可能途径也进行了讨论。
英文摘要：
The higher manganese silicides (HMS), with the chemical formula MnSi$_x$($x \approx 1.73 - 1.75$), have been attracted a lot of attention due to their potential application as thermoelectric materials. While the electronic band structures of HMS have been previously studied using first principle calculations, the relation between crystal structures of Mn and Si atoms and their band structures is not well understood. Here we study Mn$_4$Si$_7$ using first principle calculations and show that a half cell consisting of five Mn atoms is the essential building block for Mn$_4$Si$_7$. Using this insight, we construct a minimal tight-binding model for Mn$_4$Si$_7$ and other HMS including Mn$_{11}$Si$_{19}$ and Mn$_{15}$Si$_{26}$. The role played by the Si atoms and possible ways to achieve higher figure of merit are also discussed.
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