First principles study on the new sp3 bonded metallic carbon crystal

K. Iyakutti, M. Rajarajeswari, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


We report the results of the first principles studies of the electronic structure of simple cubic phase of carbon crystal, which exhibits metallic behavior. The charge density analysis shows that simple cubic phase of carbon is sp3 bonded system and confirms the promotion of one electron from 2s to 2p orbital due to the sp3 hybridization. The six orthogonal bonds made up of p orbitals protrude from the sphere shaped s orbital charge distribution. The bonds between the atoms are semi-covalent and weak due to the insufficient valence electrons. This reduction in covalency contrast to diamond induces the metallic nature in the simple cubic carbon. From the total energy calculation, the possibility of pressure induced phase transition from diamond to simple cubic carbon is predicted.

Original languageEnglish
Pages (from-to)3324-3327
Number of pages4
JournalPhysica B: Condensed Matter
Issue number16
Publication statusPublished - 2010 Aug 15


  • Carbon structures
  • Density functional theory
  • Metallic crystal
  • sp bonding

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials
  • Electrical and Electronic Engineering

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