First-principles calculations to investigate the structural, electronic, optical anisotropy, and bonding properties of a newly synthesized ThRhGe equiatomic ternary intermetallic superconductor

• Published in: Results in physics 2022-11, Vol.42, p.106004, Article 106004
• Main Authors: Hasan, Mehedi, Akther Hossain, A.K.M.
• Format: Article
• Language: English
• Subjects: Equiatomic intermetallic compound; Optoelectronic properties; ThRhGe superconductor
• ISSN: 2211-3797; 2211-3797
• DOI: 10.1016/j.rinp.2022.106004

•Optical anisotropic properties of orthorhombic ThRhGe compound are studied for the first time.•Six bands of Fermi surface are found and illustrated.•Reflectance spectrum of ThRhGe showed that the material has potentiality to be used as an efficient solar reflector. Orthorhombic ThRhGe is a newly synthesized TiNiSi-type ternary intermetallic compound that exhibits weak-coupling type-II superconductivity. The optical anisotropy and bonding properties of ThRhGe have not been well investigated, except for some physical, electronic, and superconductivity-related phenomena. These previously unknown characteristics of ThRhGe have been described in this research using first-principles calculations based on density functional theory (DFT). Its superconducting property is revealed by the band structure and density of states plots. Mulliken bond population analysis offers information on the nature of both ionic and covalent bonds, which are also found in the charge density analysis. Six bands of the Fermi surface are also depicted. The anisotropic behavior of ThRhGe can be determined using optical measurements in both visible and high-energy regions. The majority of the findings in this study are novel and should be useful as a reference for future research.