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

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 \(\alpha \) $\alpha$ -phase. The temperature and pressure effects on structural and mechanical parameters have been analyzed in \(\alpha \) $\alpha$ -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 \(\alpha \) $\alpha$ -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.