Modeling the band structure of the higher manganese silicides starting from Mn$_4$Si$_7$

TL;DR

This paper investigates the electronic band structure of higher manganese silicides, revealing a fundamental building block and developing a minimal tight-binding model to better understand their thermoelectric properties.

Contribution

It introduces a minimal tight-binding model for Mn$_4$Si$_7$ based on a key Mn atom cluster, advancing understanding of HMS electronic structures.

Findings

Identified a half cell of five Mn atoms as essential for Mn$_4$Si$_7$ structure

Constructed a minimal tight-binding model for Mn$_4$Si$_7$ and related compounds

Discussed the role of Si atoms and strategies for improving thermoelectric performance

Abstract

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.