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Very recently carbon-rich NaC6 with sodalite-like structure has beenpredicted to show superconducting transition temperature above 100 K atrelatively low applied (compared to high-Tc hydrides) hydrostatic pressures. Wehave investigated the pressure dependent structural, elastic, electronic,superconducting state, and optoelectronic properties of NaC6 in this study.Some important thermophysical properties have also been explored. The elasticproperties along with Poisson's and Pugh's ratios and optoelectronic parametersare investigated for the first time. NaC6 was found to be structurally stableonly at high pressures at and above 40 GPa, in agreement with previous study.The compound is highly ductile and the chemical bonding is predominantlymetallic in nature. The Debye temperature shows strong pressure dependence. TheGruneisen parameter also exhibits significant pressure dependence. Theelectronic band structure reveals metallic character and consists of highlydispersive and almost flat bands crossing the Fermi level. Both the electronicdensity of states at the Fermi level and repulsive Coulomb pseudopotentialincrease gradually with increasing pressure in the range 40 GPa to 70 Gpa. Thedegree of dispersion in the E(k) curves depend weakly on pressure both in thevalence and conduction bands. The optical parameters spectra, studied for thefirst time, correspond well with the electronic band structure. NaC6 absorbsand reflects electromagnetic radiation quite efficiently in the mid-ultravioletregion. Superconducting transition temperatures of NaC6 have been estimated atdifferent pressures and compared with previously reported values. The effectsof various parameters on Tc have been discussed in details.

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