Effective potentials for 6-coordinated Boron: structural geometry approach

Abstract

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.

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

References in corpus (1)

• Atomic structure and vibrational properties of icosahedral B${}_4$C boron carbide

Cited by in corpus (2)

• New ab initio approach for high pressure systems with application to a new high-pressure phase for boron: perturbative momentum-space potentials
• First-principles prediction of a decagonal quasicrystal containing boron