New superhard carbon phases between graphite and diamond

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.

► Two new carbon phases are proposed with remarkable stability. ► They can be obtained by cold compressing AB-stacking graphite. ► They are transparent superhard materials comparable to diamond. ► Our discussion is significant for understanding phase transition in graphite.