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-Γ 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.