First-principles prediction of pressure dependent mechanical, electronic, optical, and superconducting state properties of NaC6: A potential high-Tc superconductor

Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show high superconducting transition temperature above 100 K at relatively low applied (compared high-Tc hydrides) hydrostatic pressures. We have investigated the pressure dependent structural, elastic, electronic, state, and optoelectronic properties of NaC6in this study. Some important thermophysical also explored. The elastic along Poisson’s Pugh’s ratios parameters are for first time. was found be structurally stable only pressures 40 GPa, in agreement previous compound is highly ductile chemical bonding prominently metallic nature. Debye shows strong dependence. Grüneisen parameter exhibits significant electronic band reveals character consists dispersive almost flat bands crossing Fermi level. Both density states level repulsive Coulomb pseudopotential increase gradually increasing range GPa 70 GPa. degree dispersion E(k) curves depend weakly on both valence conduction bands. optical spectra, studied time, correspond well structure. absorbs reflects electromagnetic radiation quite efficiently mid-ultraviolet region. Superconducting temperatures estimated different compared previously reported values. effects various Tc discussed details.