Electronic and optical properties of UPtGe crystal

Abstract

The investigation on electronic structure of UPtGe crystal represents that two uranium atoms in the unit cell do not equally contribute in formation of DOS. Also, f states of U atoms have most contribution on the uranium DOSs. Optical properties of UPtGe compound were calculated through the density functional theory (DFT) using the PBE-GGA and hybrid PBE0 functionals. The real, ϵ1(ω), and imaginary, ϵ2(ω), parts of the dielectric function were calculated by the Kramers-Kronig relation and random phase approximation (RPA), respectively. The results show that the real and imaginary parts of dielectric function are in good agreement with available experimental results along three different axes particularly in higher energies. Also these outcomes disclose that, there is optical anisotropy among exes of this crystal. Calculated findings for reflection, refraction, and extinction coefficients show that they decrease when we go to higher energies. From the calculated plasma frequency, we found that this crystal behaves more metallic along b axis. The effect of spin-orbit coupling is also investigated and the results indicate that the SOC causes the optical properties to be more consistent with experimental results. © 2022 The Authors