Ab initio calculation of structural properties ofB andB compounds

Qiang Wang; Long Qing Chen; James F. Annett

doi:10.1103/PhysRevB.55.8

Ab initio calculation of structural properties ofB andB compounds

Qiang Wang, Long Qing Chen, James F. Annett

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19 Scopus citations

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 language	English (US)
Pages (from-to)	8-10
Number of pages	3
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	55
Issue number	1
DOIs	https://doi.org/10.1103/PhysRevB.55.8
State	Published - 1997

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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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}.",

author = "Qiang Wang and Chen, {Long Qing} and Annett, {James F.}",

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AU - Wang, Qiang

AU - Chen, Long Qing

AU - Annett, James F.

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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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