Effect of Pressure on the Superconducting Transition Temperature and Physical Properties of CaPd 2 P 2 : A DFT Investigation.

CaPd 2 P 2 is a recently reported superconducting material belonging to the well-known ThCr 2 Si 2 -type family. First-principles density functional theory calculations have been carried out to investigate the structural, mechanical, thermophysical, optical, electronic, and superconducting properties of the CaPd 2 P 2 compound under pressure. To the best of our knowledge, this is the first theoretical approach to studying the pressure effect on the fundamental physical and superconducting properties of CaPd 2 P 2 . It is mechanically stable under the studied pressures. The applied hydrostatic pressure reveals a noticeable impact on elastic moduli of CaPd 2 P 2 . It exhibits ductile nature under the studied pressure. Significant anisotropic behavior of the compound is revealed with/without pressure. The study of melting temperature shows that the compound has a higher melting temperature, which increases with the increasing applied pressure. The investigation of the electronic properties strongly supports the optical function analysis. The reflectivity as well as the absorption spectra shifts to higher energy with the increasing applied pressure. The pressure-dependent behavior of the superconducting transition temperature, T c , is revealed with a pressure-induced increasing trend in Debye temperature.