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 | |
| State | Published - Jan 1 1997 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
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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 journal › Article
TY - JOUR
T1 - Ab initio calculation of structural properties ofB andB compounds
AU - Wang, Qiang
AU - Chen, Long Qing
AU - Annett, James F.
PY - 1997/1/1
Y1 - 1997/1/1
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0642307151&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevB.55.8
DO - 10.1103/PhysRevB.55.8
M3 - Article
AN - SCOPUS:0642307151
VL - 55
SP - 8
EP - 10
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 1
ER -