Effective potentials for 6-coordinated Boron: structural geometry approach

Details Effective potentials for 6-coordinated Boron: structural geometry approach Effective potentials for 6-coordinated Boron: structural geometry approach

2000-03-16

arxiv.org/abs/cond-mat/0003292v1

Physics

Condensed Matter

Materials Science

7 pages, LaTeX, uses Europhys Lett macros (included)

Scientific paper

10.1209/epl/i2000-00522-9

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 favours the ``inverted-umbrells'' environment seen in real Boron.

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