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

CaPdP is a recently reported superconducting material belonging to the well-known ThCrSi-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 CaPdP 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 CaPdP.