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The mechanical, thermodynamical and electronic properties of NaCdP half-Heusler

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Abstract

The present work aims to investigate the stability structural, mechanical and dynamical of NaCdP half-Heusler using density functional theory (DFT). The ground state properties reveal that NaCdP is structural, mechanical, dynamical and thermodynamically stable in \(\alpha \)-phase. The temperature and pressure effects on structural and mechanical parameters have been analyzed in \(\alpha \)-phase and show that the compound maintains its stability. The results indicate that the pressure has a significant effect on the structural and mechanical parameters compared to the temperature effect. The obtained electronic band structure shows that the compound in the \(\alpha \)-phase exhibits a semiconducting behavior with a direct bandgap. The stability under temperature and pressure suggests that NaCdP is of great technological importance for thermoelectric applications.

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Acknowledgements

This article is dedicated to the memory of our late colleague Professor Ahmed Hourmatallah, who was an active and regular contributor to all of our past and recent publications.

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  1. Laboratoire de Physique du Solide, Université Sidi Mohammed Ben Abdellah, Faculté des sciences Dhar Mahraz, BP 1796, Fes, Morocco

    A. Azouaoui

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Azouaoui, A. The mechanical, thermodynamical and electronic properties of NaCdP half-Heusler. Indian J Phys (2024). https://doi.org/10.1007/s12648-024-03239-8

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