https://doi.org/10.1140/epjb/s10051-024-00843-9
Regular Article - Solid State and Materials
Unveiling the structural, elastic, magnetic, electronic and thermoelectric properties of 4d–3d transition metals based half-Heuslers RuCrM (M = Si, Ge, Sn, Sb): a systematic DFT and DFT + U study
1
Department of Physics, College of Science, Qassim University, 51452, Buridah, Saudi Arabia
2
Physics Department, Faculty of Science, Taibah University, Al-Madinah Al-Munawarah, Saudi Arabia
Received:
8
October
2024
Accepted:
3
December
2024
Published online:
18
December
2024
In recent era, there has been a boosting inclination towards the investigation of Heusler materials, owing to their extensive applications in thermoelectronics and optospintronics. The structural, elastic, electronic, magnetic and thermoelectric properties of RuCrM (M = Si, Ge, Sn, Sb) half-Heuslers are systematically studied by using the DFT and DFT + U methods. The calculated results of lattice constant and bulk modulus are in good agreement with the existing theoretical data for similar RuCrM systems. The magnetic and electronic properties reveal that RuCrM are FM metallic materials. In addition, the two types of doping by electrons and holes at various temperatures are investigated for RuCrM, and their optimum structural type is estimated. This study concludes that the U energy has the potential to enhance the properties of RuCrM. Such remarkable properties provide strong evidence that the stable compounds of RuCrM are suitable and promising materials for future thermoelectronics and optospintronics applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024
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.
