Abstract
We have explored the crystal structures of synthesized diamond-like BC3 (d-BC3) with particle swarm optimization (PSO) algorithm combined with first-principles structural optimizations. Three intriguing metallic low-energy structures are uncovered: (i) orthorhombic Pmma-a consisting of a sandwich-like “B-layer” between C layers, (ii) orthorhombic Pmma-b with novel BB bondings, and (iii) tetragonal P-4m2. The simulated Raman modes of Pmma-b phase are in agreement with experiments. Further hardness and electron–phonon calculations revealed that all the three candidate d-BC3 phases are superhard (>40 GPa) and superconductive materials with the superconducting critical temperature reaching at 16.6–23.4 K for Pmma-a phase.
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