TY - JOUR
T1 - Orthorhombic carbon allotrope of compressed graphite
T2 - Ab initio calculations
AU - Wang, Jian Tao
AU - Chen, Changfeng
AU - Kawazoe, Yoshiyuki
PY - 2012/1/27
Y1 - 2012/1/27
N2 - We identify by ab initio calculations an orthorhombic carbon (O-carbon) in Pbam (D2h9) symmetry for compressed graphite in AA stacking, which is formed via a distinct one-layer by one-layer slip and buckling mechanism along the [210] direction. It is dynamically stable and energetically more favorable than other known compressed graphite phases, albeit its slightly higher kinetic barrier. The O-carbon is comparable to diamond in ultralow compressibility, has a band gap wider than that of diamond, and is compatible with experimental x-ray diffraction data. The present results offer insights for understanding the complex structural landscape of compressed graphite and the versatile nature of carbon in forming a rich variety of structures under pressure.
AB - We identify by ab initio calculations an orthorhombic carbon (O-carbon) in Pbam (D2h9) symmetry for compressed graphite in AA stacking, which is formed via a distinct one-layer by one-layer slip and buckling mechanism along the [210] direction. It is dynamically stable and energetically more favorable than other known compressed graphite phases, albeit its slightly higher kinetic barrier. The O-carbon is comparable to diamond in ultralow compressibility, has a band gap wider than that of diamond, and is compatible with experimental x-ray diffraction data. The present results offer insights for understanding the complex structural landscape of compressed graphite and the versatile nature of carbon in forming a rich variety of structures under pressure.
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U2 - 10.1103/PhysRevB.85.033410
DO - 10.1103/PhysRevB.85.033410
M3 - Article
AN - SCOPUS:84863055969
VL - 85
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 3
M1 - 033410
ER -