First-principles study of C6B2 and related compounds

We calculate the electronic and lattice dynamics properties of hexagonal layered borocarbide-compounds (BC-compounds). All calculated compounds are hypothetical. They consist of C-C and B-C (or B-B) hexagonal layers. The electronic and lattice properties of them are obtained using the first-principles molecular dynamics (FPMD) method. All electronic band structures of them are metallic. They have unoccupied flat bands close to the Fermi level at the A-Gamma line. Energetically, they are unfavorable in an analysis of cohesive energies. Lattice dynamic of them is calculated in order to investigate lattice stabilities in this study. (c) 2006 NIMS and Elsevier Ltd. All rights reserved.