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Charge-density-wave (CDW) instability and pressure-induced superconductivityin bulk 1T-NbS2 are predicted theoretically by first-principles calculations.We reveal a CDW instability towards the formation of a stable commensurate CDWorder, resulting in a sqart(13)*sqart(13) structural reconstruction featuredwith star-of-David clusters. The CDW phase exhibits one-dimensional metallicbehavior with in-plane flat-band characteristics, and coexists with anorbital-density-wave order predominantly contributed by 4d_(z^2-r^2 ) orbitalfrom the inner Nb atoms of the star-of-David cluster. By doubling the cell ofthe CCDW phase along the layer stacking direction, a metal-insulator transitionmay be realized in the CDW phase in case the interlayer antiferromagneticordering and Coulomb correlation effect have been considered simultaneously.Bare electron susceptibility, phonon linewidth and electron-phonon couplingcalculations suggest that the CDW instability is driven by softened phononmodes due to the strong electron-phonon coupling interactions. CDW order can besuppressed by pressure, concomitant with appearance of superconductivity. Ourtheoretical predictions call for experimental investigations to further clarifythe transport and magnetic properties of 1T-NbS2. Furthermore, it would also bevery interesting to explore the possibility to realize the CDW order coexistingwith the superconductivity in bulk 1T-NbS2.

Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2