Investigation of Structural, Electronics, Optical, Mechanical and Thermodynamic Properties of YRu2P2 Compound for Superconducting Application

The structural, electronic, optical, and thermodynamic properties of the YRu2P2 superconductor are investigated theoretically using the CASTEP (Cambridge Serial Total Energy Package) code, which utilizes an ultra-soft pseudopotential USP plane wave and a Perdew Burke Ernzerhof (PBE) exchange–correlation functional of the Generalized Gradient Approximation (GGA). The evaluated value of the lattice parameters is found to be 4.84 A. The band structure of the compound indicates that this compound does not possess the band gap. The absence of the band gap suggests that the compound has a metallic nature. The density of states (partial and total) verifies the findings obtained from band structure. The existence of strong ionic contact between Ru–Ru atoms is shown by the negative value of the Mulliken population. The research has also been done on the optical properties of the material to find out how it responds optically. The results of the elastic constant calculation show that the material is mechanically stable and brittle in its natural state. The positive value of AU indicates that the compound is anisotropic. It is also revealed from the AG and AB values that the compound has anisotropic characteristics. Vickers hardness value obtained for the compound demonstrates that it is relatively hard in nature. Along with the initial elastic modulus calculation, the bulk, shear, and Young’s modulus are also determined. The existence of covalent character in the compound is shown by the Poisson’s ratio. The thermal conductivity, melting point, and Dulong-Petit limit of the material have all been determined to perform a more in-depth analysis of the material. The overlapping of the Fermi bands shows that the material is a superconductor, and the material’s metallic nature suggests that it will be an excellent reflector of incoming light.