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

M. Musa Saad H.-E. () and B. O. Alsobhi
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M. Musa Saad H.-E.: Taibah University
B. O. Alsobhi: Qassim University

The European Physical Journal B: Condensed Matter and Complex Systems, 2024, vol. 97, issue 12, 1-21

Abstract: Abstract 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. Graphical Abstract

Date: 2024
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DOI: 10.1140/epjb/s10051-024-00843-9

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