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Crystal structure of cold compressed graphite

M. Amsler, J. Flores-Livas, L. Lehtovaara, F. Balima, S. Ghasemi, D. Machon, S. Pailhès, A. Willand, D. Caliste, S. Botti, A. San Miguel, S. Goedecker, M. Marques

Physical Review Letters, 108, 065501, (2012)

DOI: 10.1103/physrevlett.108.065501

Download: BibTEX

Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material, which we refer to as Z-carbon, is formed by pure sp3 bonds and it provides an explanation to several features in experimental x-ray diffraction and Raman spectra of graphite under pressure. The transition from graphite to Z-carbon can occur through simple sliding and buckling of graphene sheets. Our calculations predict that Z-carbon is a transparent wide band-gap semiconductor with a hardness comparable to diamond.

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{"type":"article", "name":"m.amsler20122", "author":"M. Amsler and J. Flores-Livas and L. Lehtovaara and F. Balima and S. Ghasemi and D. Machon and S. Pailhès and A. Willand and D. Caliste and S. Botti and A. San Miguel and S. Goedecker and M. Marques", "title":"Crystal structure of cold compressed graphite", "journal":"Physical Review Letters", "volume":"108", "OPTnumber":"6", "OPTmonth":"2", "year":"2012", "OPTpages":"065501", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/physrevlett.108.065501"}
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