Abstract
The electronic properties of hcp beryllium one-, two-, three-, and four-layer films and of a monolayer have been reinvestigated by all-electron Hartree-Fock band-structure calculations with improved basis sets. In agreement with local-density-functional calculations, all Be layers are found to be metallic, in contrast with previous Hartree-Fock calculations, which predicted zero-band-gap semiconductors for the one-layer (1L), 2L, and 3L systems. The metallic character is due to the precursor of the Be(0001) 2 surface state crossing the Fermi energy. However, this behavior is not observed for the layer, which is still found to be insulating, contrary to local-density calculations, which predicted metallic behavior.
- Received 26 December 1990
DOI:https://doi.org/10.1103/PhysRevB.43.9532
©1991 American Physical Society