Exploring PdCrAs Half‐Heusler Alloy for Sustainable Energy Solutions: An Ab Initio Study

This study investigates the half‐Heusler alloy PdCrAs using first‐principles DFT (FLAPW) calculations, confirming its ferromagnetic ground statealong with dynamical and mechanical stability. The material exhibits half‐metallic behavior with a 0.670 eV band gap in the minority spin channel and follows the Slater–Pauling rule, indicating strong ferromagnetism. Mechanical analysis shows ductility, while thermodynamic properties confirm thermal stability. Optical results reveal strong dielectric response and significant absorption in the visible–UV range, and transport analysis indicates promising thermoelectric performance with a figure of merit (ZT) approaching 0.9 over 300–1500 K.