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With the increasing demand for specific applications in high pressure and electronic devices, the search for superhard superconducting materials remains a topic of great interest. Using particle swarm optimization algorithm, we report five competitive structures with clear tetrahedrally sp3 hybridization, among which two metallic orthorhombic structures (Pmm2 and Pmma) with the maximal stable bonds...
Using particle swarm optimization (PSO) methodology for crystal structure prediction, we have found four potential superhard structures of P-4m2, P3m1, Pmm2 and R3m, energetically much superior to the previously proposed P-43m structure. Our density functional calculation not only confirmed these simulated structures to be superhard materials (>40 GPa), but also reveal that they exhibit metallic...
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