First-principles study on thermoelectric properties of half-Heusler compounds CoMSb(M=Sc, Ti, V, Cr, and Mn)

TL;DR

This study uses density functional calculations to analyze thermoelectric properties of half-Heusler CoMSb compounds, revealing insights into their Seebeck and Nernst effects for potential magnetic thermoelectric applications.

Contribution

It provides a systematic first-principles analysis of thermoelectric and anomalous Nernst effects in CoMSb compounds, highlighting the role of Berry curvature in magnetic materials.

Findings

Nonmagnetic compounds' Seebeck coefficients match experimental data.

Large anomalous Nernst effect observed in ferromagnetic CoMnSb.

Insights into designing high-performance magnetic thermoelectric materials.

Abstract

We have performed systematic density functional calculations and evaluated thermoelectric properties, See- beck coefficient and anomalous Nernst coefficient of half-Heusler comounds CoMSb(M=Sc, Ti, V, Cr, and Mn). The carrier concentration dependence of Seebeck coefficients in nonmagnetic compounds are in good agreement with experimental values. We found that the half-metallic ferromagnetic CoMnSb show large anomalous Nernst effect originating from Berry curvature at the Brillouin zone boundary. These results help to understanding for the mechanism of large anomalous Nernst coefficient and give us a clue to design high performance magnetic thermoelectric materials.