Ab-initio Study of Structural, Magnetic, Optoelectronic and Thermo-Physical Properties of HoPdBi Half-Heusler Semimetal

Abstract: In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment, phonon dispersion with phonon density of states, structural, elastic properties, optical characteristics, and thermo-physical features. The calculated unit cell volume and ground-state lattice characteristics closely match the experimental results. This study is the first to examine the optoelectronic, thermo-physical, and elastic characteristics of HoPdBi. The mechanical stability requirements were met by the calculated elastic constants. The compound's ductility is shown by the estimated Pugh's ratio, Poisson's ratio, and Cauchy pressure. Band structures and electronic energy density of states have been evaluated in order to better understand the magnetic features with spin polarization. Band structure simulations were conducted with and without the spin-orbit coupling (SOC) effect in order to look into any topological signature. The electrical band structure of the compound shows semi-metallic properties. The reflectivity, absorption coefficient, refractive index, dielectric function, optical conductivity, and loss function of this semi-metal have all been thoroughly examined. The compound is a good reflector in infrared region and a good absorber of ultraviolet (UV) light. This compound is a suitable candidate for high temperature applications and possesses potential as heat sink because of its high melting point and thermal conductivity. It is also suitable for spintronics applications. The majority of this study's findings are completely novel.