Investigation of the Mechanical, Electronic, and Optical Properties in PtLuSb (Platinum–Lutetium Antimonide) Topological Insulator

Topological insulators (TIs) are becoming a great, fascinating compound due to their multidimensional applications in quantum computing, spintronics, and advanced technology. Recently, some half‐Heusler compounds exhibit topologically insulating behaviors and are predicted to be TIs. In this paper, a half‐Heusler compound, PtLuSb, and its properties are studied. This paper demonstrates the mechanical, electronic, and optical properties of PtLuSb on different photon energies using density functional theory (DFT). The observed electronic band structure indicates zero bandgap at the G‐point. The total density of states (TDOSs) graph exhibits strong hybridization between atomic orbitals around −26.9 eV. The optical properties, such as absorption coefficient, reflectivity, refractive index, extinction coefficient, optical conductivity, and dielectric function, are analyzed. PtLuSb shows maximum absorption at 32.2 eV. The strong reflectivity phenomena are noticed in the photon energy range between 36 and 43 eV. The optical conductivity graph displays high conductivity, indicating several peaks at the photon energies of 19.9, 21.9, 27.1, and 30.3 eV. The obtained maximum optical conductivity is 9.19 (1/fs). PtLuSb TI highlights a more effective optical response to the extreme ultraviolet (EUV) photons. It makes PtLuSb more suitable for different EUV applications, such as lithography, optics, advanced spectroscopy, and photonic devices.