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

Saurabh Singh, Shubham Singh, Bhuvanesh Srinivasan, Ashish Kumar, Nitinkumar Bijewar, Takao Mori, Tsunehiro Takeuchi, Jean François Halet

Research output: Contribution to journalArticlepeer-review


The 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.
Original languageEnglish (US)
JournalZeitschrift fur Anorganische und Allgemeine Chemie
StatePublished - Jun 14 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-07-17
Acknowledgements: S. S. acknowledges Ms. Sanchita Srivastav from Sri Satya Sai Vidya Vihar, Indore M.P. India, for helping in manuscript preparation and fruitful discussions. B. S. acknowledges JSPS for the postdoctoral fellowship (P19720). T. M. acknowledges the funding from JSPS KAKENHI 19F19720, JP16H06441, and JST-Mirai JPMJMI19 A1.

ASJC Scopus subject areas

  • Inorganic Chemistry


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