| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Indication of Low-Energy BC5 Structures |
| SHAO Xi |
| National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 |
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| Cite this article: |
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SHAO Xi 2010 Chin. Phys. Lett. 27 016101 |
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Abstract The Bond counting rule is proved to be an important and effective criterion for searching low-energy metastable structures for ternary boron carbon nitrogen (B-C-N) compounds. The Bond counting rule, however, has its limitations for the binary diamond-like or ternary B-C-N polymorphs with the same bond ratio. First-principles calculations validate that the Mulliken charge difference may serve as an indication of low-energy crystal structures, and clarify the energy difference among those polymorphs to some extent. For example, we predict two ground state phases ofsuperhard BC5 (named as I-BC5 and II-BC5), which are 0.28 and 0.27eV/formula lower in energy than the P3m1 structure reported recently in the literature [Calandra et al. Phys. Rev. Lett. 101(2008)016401], respectively. The charge transfer analysis reveals that the smaller Mulliken charge difference for the same kind of element will result in more stable structures.
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| Keywords:
61.50.-f
61.50.Ah
71.15.Ap
64.60.My
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Received: 14 September 2009
Published: 30 December 2009
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| PACS: |
61.50.-f
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(Structure of bulk crystals)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.15.Ap
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(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
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64.60.My
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(Metastable phases)
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