Electronic structure of C60 simple cubic phase by full-potential mixed-basis band calculation

Kaoru Ohno, Yutaka Maruyama, Manabu Takahashi, Jing Zhi Yu, Bing Lin Gu, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

An electronic structure calculation with full-potential and all-electron ab initio formalism is performed for hypothetical low-temperature simple cubic phases (Pn3 and Pa3 space groups) of C60 molecular crystal, in which every molecule is orientationally freezed. The degeneracies at special k-points, the magnitudes of energy gaps, and the widths of bands have been found to be sensitive to the orientation of the fullerenes in the crystal. Our result suggests that the structure with Pa3 space group with -22° rotation around [111] directions, which David et al. proposed, is more stable compared to the structure with Pn3 space group with the same rotation angle.

Original languageEnglish
Pages (from-to)735-740
Number of pages6
JournalSurface Review and Letters
Volume3
Issue number1
DOIs
Publication statusPublished - 1996 Feb

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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