https://doi.org/10.1140/epjb/s10051-025-01113-y
Regular Article - Solid State and Materials
Exceptional low-temperature thermoelectric performance and spintronic properties of quaternary Heusler alloys LiXFeSb (X = Ba, Sr)
1
Department of Physics, GGDSD College Rajpur, Rajpur, Himachal Pradesh, India
2
Department of Physics and Applied Mathematical Unit, Indian Statistical Institute, Kolkata, India
3
Department of Computational Sciences, Central University of Punjab, Bathinda, India
a
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Received:
2
April
2025
Accepted:
16
September
2025
Published online:
10
January
2026
The exploration of novel materials with half-metallic characteristics is essential for the advancement of both spintronic and thermoelectric technologies. In this study, we employ first-principles density functional theory to investigate the structural, electronic, magnetic, and thermoelectric properties of quaternary Heusler alloys LiXFeSb (X = Ba, Sr). Our calculations reveal that both the compounds crystallize in a stable type-I phase with F-43 m symmetry and exhibit ferromagnetic ground states, with total magnetic moments of 2.00 μB for LiBaFeSb and 1.99 μB for LiSrFeSb. The spin-resolved band structures confirm their half-metallic nature, with bandgaps of 0.47 eV (LiBaFeSb) and 0.2 eV (LiSrFeSb) in the up-spin channel and metallic character in the down-spin channel, resulting in 100% spin polarization. Importantly, thermoelectric analysis using the semi-classical Boltzmann transport theory and the Slack model shows that LiBaFeSb achieves a remarkable ZT ≈ 1.0 at 100 K in the up-spin channel, a rare feature for Heusler systems in the cryogenic regime. LiSrFeSb, on the other hand, exhibits ZT ≈ 0.63 at 800 K, demonstrating its potential at elevated temperatures. These results highlight the exceptional low-temperature thermoelectric efficiency and full spin polarization of LiBaFeSb, positioning the LiXFeSb family as a promising platform for multifunctional spin-caloritronic applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
