Crystal structure of cold compressed graphite

TitleCrystal structure of cold compressed graphite
Publication TypePalaiseau Article
Acknowledgements

ETSF-I3

Refereed DesignationRefereed
DOI10.1103/PhysRevLett.108.065501
Amsler, M, Flores-Livas, JA, Lehtovaara, L, Balima, F, Ghasemi, SA, Machon, D, Pailhes, S, Willand, A, Caliste, D, Botti, S, Miguel, SA, Goedecker, S, Marques, M
Year of Publication2012
JournalPhys. Rev. Lett.
Volume108, 065501
URLhttp://hdl.handle.net/10.1103/PhysRevLett.108.065501
Keywordspaper
Abstract

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 is the only carbon allotrope which provides an excellent match to unexplained 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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