A comprehensive ab-initio insights into the pressure dependent mechanical, phonon, bonding, electronic, optical, and thermal properties of CsV3Sb5 Kagome compound

In this paper, we have presented a comprehensive study of the physical properties Kagome superconductor CsV3Sb5 using density functional theory (DFT) methodology. The structural, mechanical, electronic (band structure, energy states, Fermi surface, and charge distribution), atomic bonding, hardness, thermodynamics, optical properties, their pressure dependences been investigated systematically at different pressures. calculated ground state lattice parameters volume are in excellent agreement with available experimental results. estimated single-crystal elastic constants ensured mechanical stability compound, whereas phonon spectra endorse dynamical zero pressure. band confirmed metallic feature. Pugh ratio Poisson’s compound under revealed softness/ductility. hardness CsV3Sb5, several formulae, is quite low while machinability index predicted good lubricating properties. shows tendency towards structural instability around 18 GPa. also studied to correlate them structure) predict possible applications compound. Both show directional anisotropy. be an efficient absorber ultraviolet radiation. reflector visible light. superconducting transition has revisited following prior studies.