New Superhard Carbon Phases Between Graphite and Diamond

Details New Superhard Carbon Phases Between Graphite and Diamond New Superhard Carbon Phases Between Graphite and Diamond

2012-03-25

arxiv.org/abs/1203.5509v2

Physics

Condensed Matter

Materials Science

5pages,5figures,submitted to Phys.Rev.Lett on 18Jan12, transfer to Phys.Rev.B on 25Mar12

Scientific paper

Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of first-principles calculations. Both H-carbon and S-carbon are more stable than previously proposed M-carbon and W-carbon and their bulk modulus are comparable to that of diamond. H-carbon is an indirect-band-gap semiconductor with a gap of 4.459 eV and S-carbon is a direct-band-gap semiconductor with a gap of 4.343 eV. The transition pressure from cold compressing graphite is 10.08 GPa and 5.93 Gpa for H-carbon and S-carbon, respectively, which is in consistent with the recent experimental report.

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