Elastic, Electronic, Optical, Thermodynamic, and Superconducting Properties of CaMSi3 (M = Ir, Pt) and LaMSi3 (M = Ir, Rh) Superconductors: Insights from DFT-Based Computer Simulation

Abstract

The structural, elastic, electronic, vibrational, optical, thermodynamic, and superconducting properties of potentially technologically important superconductors CaIrSi3, CaPtSi3, LaIrSi3, and LaRhSi3 have calculated by using density functional theory (DFT) with CASTEP code. The investigated results are compared with available experimental and theoretical values. All the calculated values are well agreed with the experimental and theoretical values. The single elastic moduli for all the compounds show mechanical stabilities under the Born stability conditions. The ductility nature appears from the value of Pugh ratio. The band structure shows that the material behaves metallic nature. The overall superior discussion of charge density and charge density difference map reveals the ionic, covalent, and metallic nature of noncentrosymmetric superconductors. The Fermi surface shows the hole and electron-like sheets. Various optical parameters are also investigated. The different optical and thermodynamic properties have also been observed in the present study. The reflectance spectrum reveals that these compounds have the influence to be used as a proficient solar reflector. The analyzed minimum thermal conductivity denotes the low thermal conductivity at ambient conditions. The Debye temperature has also been evaluated by using present single elastic constants data. The detailed study of the superconducting parameter indicates the phonon-mediated medium coupled BCS superconductors. The acquired knowledge in the present inquiry could provide a prominent encouragement for future theoretical studies.