In order to understand the electronic structure of the misfit-layer compound (SnS${)}_{1.17}$${\mathrm{NbS}}_2$ we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS${)}_{1.20}$${\mathrm{NbS}}_2$. The band structure is compared with calculations for ${\mathrm{NbS}}_2$ and for hypothetical SnS with structure and interatomic distances as in (SnS${)}_{1.20}$${\mathrm{NbS}}_2$. The calculations show that the electronic structure is approximately a superposition of the electronic structures of the two components ${\mathrm{NbS}}_2$ and SnS, with a small charge transfer from the SnS layer to the ${\mathrm{NbS}}_2$ layer. The interlayer bonding between SnS and ${\mathrm{NbS}}_2$ is dominated by covalent interactions. X-ray and ultraviolet photoelectron spectra were obtained for the valence bands. The observed spectra are in good agreement with the band-structure calculations.

• Received 11 October 1994

DOI:https://doi.org/10.1103/PhysRevB.52.2336