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

Abstract

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