Ab‐Initio Study of Structural, Magnetic, Optoelectronic and Thermophysical Properties of Heusler Compound HoPdBi

ABSTRACT In this study, density functional theory has been employed to systematically investigate the Heusler compound HoPdBi. We have explored spin‐polarized electronic structure, magnetic moment, phonon dispersion, structural and elastic properties, optical characteristics, and thermophysical behavior. Calculated elastic constants satisfy the mechanical stability criteria. The bulk, shear, and Young's moduli are 76.15, 31.62, and 83.38 GPa, respectively. The Pugh's ratio of 2.41, Poisson's ratio of 0.31, and positive Cauchy pressure of 23.44 GPa indicate that HoPdBi is ductile. Electronic structure calculations were performed both with and without spin–orbit coupling to investigate possible topological features. Spin‐polarized electronic calculations reveal metallic characteristics, with a total magnetic moment of 3.7127 µ B per formula unit and an electronic spin polarization of 93.77% at the Fermi level. The optical response shows 98% reflectivity at zero photon energy and reflectivity above 75% up to 2.11 eV. HoPdBi demonstrates high reflectivity in the infrared‐visible region and strong absorption in the ultraviolet region. The calculated Debye and melting temperatures are 195.16 and 1253 K, respectively, and the minimum thermal conductivity is 0.312 W m − 1 K − 1 . These parameters suggest that HoPdBi is a promising candidate for high‐temperature applications. Electronic and magnetic features indicate potential suitability for spintronic applications.