Effective potentials for 6-coordinated Boron: a structural approach

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

We have built an ab-initio LDA energy database with over 60 hypothetical extended structures of pure Boron, in each of which the coordination environment of each atom is equivalent. Focusing on eleven 6-coordinated structures, which are most relevant to the observed Boron phases, we deduce a nearest-neighbor-only 2-body interaction, refined by potentials that depend on angles and asymmetry within the local atomic environment. The resulting effective potentials describe the 6-coordinated structures with an average error of 0.1 eV/atom, and favor the environment most often seen in real Boron.
4 pages, 3 figures, submittd to PRL

Keywords

Materials Science

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/28399

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/9806382
 http://arxiv.org/abs/cond-mat/9806382

Collections

arXiv