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Stability and electronic properties of complex structures of silicon and carbon under pressure: Density-functional calculations
R. Biswas (Iowa State University), Richard M. Martin (Palo Alto Research Center, Iowa State University), Richard J. Needs (Palo Alto Research Center, Iowa State University), O. H. Nielsen (Iowa State University)
Résumé : The structural and electronic properties of the complex tetrahedral structures B-8 (or ``BC8,'' bcc with 8 atoms per cell) and T-12 (or ``ST12,'' simple tetragonal with 12 atoms per cell) phases of silicon and carbon are computed with ab initio density-functional calculations of the energy, pressure, and enthalpy. For silicon, the B-8 and T-12 phases are found to be metastable, consistent with their formation during pressure reduction in high-pressure experiments. Energies of both structures are close to that of amorphous silicon. T-12 has an indirect gap larger than diamond-structure Si whereas B-8 is semimetallic. For carbon, the B-8 phase is found to be stable, relative to diamond and all previously calculated metallic phases, above pressures of 12 Mbar. This represents a new limit for the stability of diamond.