Effective potentials for 6-coordinated Boron: a structural approach
| dc.creator | Zhu, Wei-Jing | |
| dc.creator | Henley, Christopher L. | |
| dc.date | 1998-06-30 | |
| dc.date.accessioned | 2026-07-07T03:10:57Z | |
| dc.date.available | 2026-07-07T03:10:57Z | |
| dc.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. | |
| dc.description | 4 pages, 3 figures, submittd to PRL | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9806382 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9806382 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/28399 | |
| dc.subject | Materials Science | |
| dc.title | Effective potentials for 6-coordinated Boron: a structural approach | |
| dc.type | text |