Ab initio calculation of structural properties ofB andB compounds

Qiang Wang, Long Qing Chen, James F. Annett

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The structural properties of three-dimensional ordered phases of (Formula presented)B and (Formula presented)B compounds were studied using the ab initio pseudopotential method. Two different stacking sequences, BC and BB, of graphite layers were considered. Results indicate that for (Formula presented)B, the structure with hexagonally symmetric distribution of B atoms and BC stacking is stable, whereas for (Formula presented)B, both BC and BB stackings are possible with BC stacking being more stable. In the case of (Formula presented)B, the interlayer spacing is 3.43-3.45 Å, while for (Formula presented)B, the interlayer spacing is 3.00 Å.

Original languageEnglish (US)
Pages (from-to)8-10
Number of pages3
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number1
StatePublished - Jan 1 1997


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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