First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Abstract

AbstractThe structural, electronic, thermal and lattice thermal transport properties of the three hypothetical quaternary Heusler alloys FeRuTiX (X=Si, Ge, Sn) were investigated with the aid of first‐principles calculations. All compounds were found to be semiconducting with a small indirect band gap. Flat bands near the conduction band edge and degenerate multi‐bands near the valance band edge suggest that these systems should exhibit both large Seebeck coefficients and good electrical conductivity. The analysis of the calculated vibrational spectra showed that the three compounds are thermodynamically stable. The computed lattice thermal conductivity indicates that among the three compounds that of FeRuTiSn is rather low at high temperature. Indeed, a low lattice thermal conductivity (∼3.5 Wm−1 K−1 at 1000 K) together with a small electronic band gap (0.51 eV) with an appropriate electronic structure (disperse and flat bands) render FeRuTiSn a promising candidate as a high‐temperature thermoelectric material.