Crystal structure of cold compressed graphite

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 sp(3) bonds and it provides an explanation to several features in exp...

Full description

Saved in:
Bibliographic Details
Published inPhysical review letters Vol. 108; no. 6; p. 065501
Main Authors Amsler, Maximilian, Flores-Livas, José A, Lehtovaara, Lauri, Balima, Felix, Ghasemi, S Alireza, Machon, Denis, Pailhès, Stéphane, Willand, Alexander, Caliste, Damien, Botti, Silvana, San Miguel, Alfonso, Goedecker, Stefan, Marques, Miguel A L
Format Journal Article
LanguageEnglish
Published United States 07.02.2012
Online AccessGet more information

Cover

More Information
Summary: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 sp(3) 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.
ISSN:1079-7114
DOI:10.1103/physrevlett.108.065501