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• W2064984820 abstract "In this paper we report on ab initio pseudopotential density-functional calculations of some possible high-pressure phases of carbon. The total energies of several hybrid diamond-graphite structures were calculated as a function of volume using density-functional theory and the local density approximation. The lowest calculated transition pressures between hexagonal-graphite and hybrid structures were 17 and $20phantom{rule{0.3em}{0ex}}mathrm{GPa}$, which compare well with the experimental value of $14phantom{rule{0.3em}{0ex}}mathrm{GPa}$ for the transition at low temperatures between graphite and a still unidentified hard transparent phase. The electronic densities of states for the different structures are presented. Also, the x-ray powder diffraction patterns for a few structures were simulated and qualitatively compared to published experimental diffraction patterns." @default.
• W2064984820 created "2016-06-24" @default.
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• W2064984820 date "2005-12-07" @default.
• W2064984820 modified "2023-09-23" @default.
• W2064984820 title "Structural and electronic properties of carbon in hybrid diamond-graphite structures" @default.
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• W2064984820 doi "https://doi.org/10.1103/physrevb.72.214109" @default.
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