Issue |
Europhys. Lett.
Volume 51, Number 2, July 2000
|
|
---|---|---|
Page(s) | 133 - 139 | |
Section | Atomic and molecular physics | |
DOI | https://doi.org/10.1209/epl/i2000-00522-9 | |
Published online | 01 September 2002 |
Effective potentials for 6-coordinated boron: Structural geometry approach
Department of Physics, Cornell University - Ithaca NY 14853-2501, USA
Received:
27
March
2000
Accepted:
22
May
2000
We have built a database of ab initio total energies for elemental boron in over 60 hypothetical crystal structures of varying coordination Z, such that every atom is equivalent. Fitting to each subset with a particular Z, we extract a classical effective potential, written as a sum over coordination shells and dominated by three-atom (bond angle dependent) terms. In the case Z=6 (lowest in energy and most relevant), the classical potential has a typical error of 0.1 eV/atom, and favors the “inverted-umbrella” environment seen in real boron.
PACS: 34.20.Cf – Interatomic potentials and forces / 61.50.Lt – Crystal binding; cohesive energy / 71.20.Mq – Elemental semiconductors
© EDP Sciences, 2000
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