Ab initio pseudopotential studies of equilibrium lattice structures and phonon modes of bulk BC3 (original) (raw)

Physical Review B, 2004

Abstract

Graphitelike, layered structure of bulk BC3 was successfully synthesized more than 15 yr ago by the chemical reaction of benzene and boron trichloride at 800 C. 1 Experiments2 and ab initio calculations3, 4 suggested that the synthesized material consists of BC3 layers with hexagonal symmetry see the atomic arrangement of a single BC3 layer in Fig. 1 (a). However, how the BC3 layers are stacked in the bulk material is still unclear. Previous ab initio local-densityapproximation (LDA) calculations3, 4 predicted that bulk BC3 is metallic ...

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