Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (Ba <i>M</i> <sub>2</sub> P <sub>2</sub> ; <i>M</i> = Ni, Rh): DFT based insights
Md Maruf Mridha, S. H. Naqib
Abstract
Abstract Density functional theory based investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (Ba M 2 P 2 ; M = Ni, Rh) have been carried out. Calculated ambient condition properties are compared with experimental and theoretical results, where available. Pressure dependent electronic density of states at the Fermi level, N ( E F ), and the Debye temperature, θ D , have been explored and their effect on the superconducting transition temperature have been disclosed. N ( E F ) shows nonmonotonic pressure dependence in BaNi 2 P 2 . Pressure dependence of N ( E F ) for BaRh 2 P 2 , on the other hand, is systematic. Pressure dependence of N ( E F ) affects superconducting transition temperature significantly. Debye temperature increases with increasing pressure. Variation of optical parameters with photon energy show metallic behavior complementing the features of electronic band structure calculations. Absorption coefficient of BaNi 2 P 2 exhibits strong optical absorption in ultraviolet region, while BaRh 2 P 2 absorbs photons over a wider energy band including the entire visible range. Reflectivity spectra for both BaNi 2 P 2 and BaRh 2 P 2 reveal that they are strong reflectors of visible light and BaNi 2 P 2 in particular holds significant promise to be used as coating material to reduce solar heating.