Ab initio calculation of structural properties ofB andB compounds

Qiang Wang, Long Qing Chen, James F. Annett

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

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
Volume55
Issue number1
DOIs
StatePublished - Jan 1 1997

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Structural properties
Atoms
interlayers
spacing
pseudopotentials
graphite
atoms

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Ab initio calculation of structural properties ofB andB compounds",
abstract = "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 {\AA}, while for (Formula presented)B, the interlayer spacing is 3.00 {\AA}.",
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Ab initio calculation of structural properties ofB andB compounds. / Wang, Qiang; Chen, Long Qing; Annett, James F.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 55, No. 1, 01.01.1997, p. 8-10.

Research output: Contribution to journalArticle

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T1 - Ab initio calculation of structural properties ofB andB compounds

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AB - 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.

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