https://doi.org/10.1140/epjb/s10051-025-00960-z
Regular Article - Computational Methods
First-principles study of CsVTe half-Heusler alloy aimed at spintronic and thermoelectric uses
1
Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI), URL-CNRST, Faculty of Sciences, Mohammed V University in Rabat, P.O. Box 1014, Rabat, Morocco
2
School of Chemical Engineering, Yeungnam University, 38541, Gyeongsan, Republic of Korea
3
Department of Zoology, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
4
Department of Botany and Microbiology, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia
a
fadilzakaria604@gmail.com
b
chaitanyaraorane22@ynu.ac.kr
Received:
2
March
2025
Accepted:
14
May
2025
Published online:
10
June
2025
This study investigates the structural, elastic, mechanical, electrical, magnetic, and thermoelectric properties of the half-Heusler CsVTe alloy using density functional theory (DFT). The GGA-PBE and GGA + U approximations are employed to accurately assess these characteristics. The results show that CsVTe is most stable in the ferromagnetic (FM) configuration, compared to the nonmagnetic (NM) and antiferromagnetic (AFM) phases. Density of states analysis reveals that CsVTe exhibits ferromagnetic half-metallic behavior in both GGA-PBE and GGA + U approximations, highlighting its potential for spintronic applications. A detailed investigation of the alloy’s elastic and mechanical properties confirms its mechanical stability. Thermodynamic stability is further validated through the use of a ternary convex hull diagram. However, the presence of negative frequencies in the phonon dispersion curve suggests that HH-CsVTe may exist in a metastable phase. Additionally, the thermoelectric properties of HH-CsVTe were evaluated using both GGA-PBE and GGA + U methods. The results show a high ZT value close to 1 for the spin-down channel, indicating CsVTe’s potential for thermoelectric applications.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
