Crystal Structure of Cold Compressed Graphite

Amsler, Maximilian and Flores-Livas, Jose A. and Lehtovaara, Lauri and Balima, Felix and Ghasemi, S. Alireza and Machon, Denis and Pailhes, Stephane and Willand, Alexander and Caliste, Damien and Botti, Silvana and San Miguel, Alfonso and Goedecker, Stefan and Marques, Miguel A. L.. (2012) Crystal Structure of Cold Compressed Graphite. Physical Review Letters, 108 (6). 065501.

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Official URL: https://edoc.unibas.ch/76341/

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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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Apr 2020 12:11
Deposited On:22 Apr 2020 12:11

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