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
Cite this
Wang, Q., Chen, L. Q., & Annett, J. F. (1997). Ab initio calculation of structural properties ofB andB compounds. Physical Review B - Condensed Matter and Materials Physics, 55(1), 8-10. https://doi.org/10.1103/PhysRevB.55.8