Electronic band structure of ZrNCl and HfNCl

The electronic energy band structures for beta-ZrNCl and beta-HfNCl. which can be superconducting by intercalation, have been calculated by using the scalar-relativistic full-potential linearized augmented-plane-wave method w ithin the local-density approximation. Intercalation derives the change of crystal structure and thus the change of electronic structure. Both these t wo compounds show two-dimensional electronic structure. The doping dependen ce of T-c can be explained by the rigid-band model. (C) 2000 Published by E lsevier Science B.V. All rights reserved.