New cubic carbon phase via graphitic sheet rumpling

Jian Tao Wang, Changfeng Chen, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)

Abstract

We identify by ab initio calculations a new cubic carbon phase in Pa3̄ (Th6) symmetry, which has a unit cell that comprises eight sp3-connected C 3 triangle rings (thus termed cubic C 3). The transformation from graphite occurs via a novel sheet-rumpling mechanism under anisotropic compression along the a[100] axis, which is distinct from the usual c-axis compression mechanism for the graphite-to-diamond transition. Calculated structural parameters and simulated x-ray diffraction of cubic C 3 match the experimental data, thus resolving the long-standing problem of structural determination of a new carbon phase. The sheet-rumpling pathway unveiled here establishes a new mechanism for structural transformation in layered covalent materials.

Original languageEnglish
Article number214104
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number21
DOIs
Publication statusPublished - 2012 Jun 5

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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