Lin, T. T. ; Gao, Q. ; Liu, G. D. ; Dai, X. F. ; Zhang, X. M. ; Zhang, H. B. (2019)
Dynamical stability, electronic and thermoelectric properties of quaternary ZnFeTiSi Heusler compound.
In: Current Applied Physics, 19 (6)
doi: 10.1016/j.cap.2019.03.020
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We investigated the dynamical stability, electronic and thermoelectric properties of the ZnFeTiSi Heusler compound by combining the first-principles calculations and semi-classical Boltzmann transport theory. The phonon dispersion indicates the dynamical stability and the calculated formation energy is negative which confirm the stability of ZnFeTiSi in the Heusler structure. The calculated electronic structures show that ZnFeTiSi is a semiconductor with an indirect band gap of about 0.573 eV using GGA and 0.643 eV by mBJ-GGA potentials at equilibrium lattice parameter (5.90 angstrom). Seebeck coefficient, electrical conductivity and electronic thermal conductivity were calculated to describe the thermoelectric properties of the ZnFeTiSi compound. It is found that it exhibits high Seebeck coefficient and power factor, making it promising for future thermoelectric applications.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2019 |
| Autor(en): | Lin, T. T. ; Gao, Q. ; Liu, G. D. ; Dai, X. F. ; Zhang, X. M. ; Zhang, H. B. |
| Art des Eintrags: | Bibliographie |
| Titel: | Dynamical stability, electronic and thermoelectric properties of quaternary ZnFeTiSi Heusler compound |
| Sprache: | Englisch |
| Publikationsjahr: | Juni 2019 |
| Verlag: | Elsevier |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Current Applied Physics |
| Jahrgang/Volume einer Zeitschrift: | 19 |
| (Heft-)Nummer: | 6 |
| DOI: | 10.1016/j.cap.2019.03.020 |
| Kurzbeschreibung (Abstract): | We investigated the dynamical stability, electronic and thermoelectric properties of the ZnFeTiSi Heusler compound by combining the first-principles calculations and semi-classical Boltzmann transport theory. The phonon dispersion indicates the dynamical stability and the calculated formation energy is negative which confirm the stability of ZnFeTiSi in the Heusler structure. The calculated electronic structures show that ZnFeTiSi is a semiconductor with an indirect band gap of about 0.573 eV using GGA and 0.643 eV by mBJ-GGA potentials at equilibrium lattice parameter (5.90 angstrom). Seebeck coefficient, electrical conductivity and electronic thermal conductivity were calculated to describe the thermoelectric properties of the ZnFeTiSi compound. It is found that it exhibits high Seebeck coefficient and power factor, making it promising for future thermoelectric applications. |
| Freie Schlagworte: | Heusler alloy, Semiconducting alloy, Electronic structure, Thermoelectric properties |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien |
| Hinterlegungsdatum: | 30 Mär 2020 09:10 |
| Letzte Änderung: | 13 Jan 2024 16:56 |
| PPN: | |
| Projekte: | This work was supported by the Natural Science Foundation of Hebei Province (No. E2016202383), Chongqing City Funds for Distinguished Young Scientists (No. cstc2014jcyjjq50003), This work was supported by the Program for Leading Talents in Science and Technology Innovation of Chongqing City (No. CSTCKJCXLJRC19)., One of the authors (G. D. Liu) acknowledges the financial support from the Hebei Province Program for Top Young Talents., Tingting Lin and Qiang Gao thank the financial support from the China Scholarship Council. The authors gratefully acknowledge computing time on the Lichtenberg High Performance Supercomputer. |
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