A comparative study of structural, elastic, electronic, thermophysical, and optical properties of cubic binary lave-phase intermetallic compounds of HfX2 (X = cr, mo, and W): An ab initio insight

In the present work, we have made a comparative investigation on the structural, elastic, electronic, thermos-physical, and optical properties of cubic binary lave phase intermetallic compound with the common formula HfX₂ (X = Cr, Mo and W) based on Density Functional Theory (DFT) using CASTEP. The result of geometrical optimization has been strongly agreed with the experimental results. The HfW₂ compound exhibits larger lattice parameters and volumes than HfMo₂ and HfCr₂ because of the variation of atomic radii of the exhibiting elements in the studied compounds. The elastic properties show that each of the compounds in the ground state is mechanically stable and has a highly ductile nature. Band structures and energy densities of states have been studied to learn more about electronic properties. These compounds display metallic properties in their electrical band structures. They also have high machinability, a low Debye temperature, low bond hardness, and a remarkably high melting point. Our investigation thoroughly examined the reflectivity, absorption coefficient, refractive index, dielectric function, optical conductivity, and loss function of these metals. The optical absorption, reflectivity spectra, and refractive index of HfX₂ (X = Cr, Mo, and W) indicate their potential for use as solar reflectors in the IR-Vis region and UV–Vis absorbers.