A lattice-gas model for alkali-metal fullerides: Face-centred-cubic structure

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A lattice-gas model is suggested for describing the ordering phenomena in alkalimetal fullerides of face-centred-cubic structure assuming that the electric charge of alkali ions residing in either octahedral or tetrahedral sites is completely screened by the first-neighbour C60 molecules. This approximation allows us to derive an effective ion-ion interaction. The van der Waals interaction between the ion and C60 molecule is characterized by introducing an additional site energy at the tetrahedral sites. This model is investigated by using a three-sublattice mean-field approximation and a simple cluster-variation method. The analysis shows a large variety of phase diagrams as the site energy parameter is changed.

Original languageEnglish
Pages (from-to)10959-10971
Number of pages13
JournalJournal of Physics Condensed Matter
Issue number50
Publication statusPublished - Dec 9 1996

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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