Effect of orientation on the band structure of C58BN hetero-fullerenes in FCC solid phase

Keivan Esfarjani, Kaoru Ohno, Yoshiyuki Kawazoe, Bing Lin Gu

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Using an all-electron mixed-basis approach and within the local density approximation, the electronic structure of C58BN hetero-fullerenes in the solid fee phase has been calculated as a function of their orientation. We study the three cases where the boron-nitrogen pair is oriented along [1 0 0], [1 1 0] and [1 1 1] directions, and discuss the stability and the band structure of three 3 systems.

Original languageEnglish
Pages (from-to)539-542
Number of pages4
JournalSolid State Communications
Volume97
Issue number6
DOIs
Publication statusPublished - 1996 Feb

Keywords

  • A. fullerenes
  • A. semiconductors
  • C. crystal structure and symmetry
  • D. electronic band structure

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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