Band Structure Changes in Interealates of Niobium Diselenide

Abstract
The KKR method has been used to calculate the energy bands in both pure NbSe2 and a simple model of its intercalates. The results show a complicated dependence of the upper valence band states on changes in the lattice parameter and charge transfer. These effects are estimated on the basis of data from optical and NMR measurements. Changes in the density of states afford an explanation of the changes in superconducting transition temperature as observed experimentally.