2016/05/19 by V. Vijay, V., Vijay Shankar, Yu‐Chih Tseng +3
Engineering · Physics and Astronomy · #FOS: Physical sciences #Intermetallics and Advanced Alloy Properties #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.1605.06110
openalex publication_date 2016/05/19 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The higher manganese silicides (HMS), with the chemical formula MnSix(x ≈ 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 Mn4Si7 using first principle calculations and show that a half cell consisting of five Mn atoms is the essential building block for Mn4Si7. Using this insight, we construct a minimal tight-binding model for Mn4Si7 and other HMS including Mn11Si19 and Mn15Si26. The role played by the Si atoms and possible ways to achieve higher figure of merit are also discussed.