TY - JOUR
KW - paper
AU - M. Amsler
AU - J. Flores-Livas
AU - L. Lehtovaara
AU - F. Balima
AU - S.A. Ghasemi
AU - D. Machon
AU - S Pailhes
AU - A. Willand
AU - D. Caliste
AU - Silvana Botti
AU - A. San Miguel
AU - S. Goedecker
AU - M Marques
AB - 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.
BT - Phys. Rev. Lett.
DO - 10.1103/PhysRevLett.108.065501
N2 - 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.
PY - 2012
T2 - Phys. Rev. Lett.
TI - Crystal structure of cold compressed graphite
UR - http://hdl.handle.net/10.1103/PhysRevLett.108.065501
VL - 108, 065501
ER -