BOND ORDER POTENTIALS - A STUDY OF S-VALENT AND SP-VALENT SYSTEMS

Authors
ALINAGHIAN P GUMBSCH P SKINNER AJ PETTIFOR DG
Citation
P. Alinaghian et al., BOND ORDER POTENTIALS - A STUDY OF S-VALENT AND SP-VALENT SYSTEMS, Journal of physics. Condensed matter, 5(32), 1993, pp. 5795-5810
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
Journal title
Journal of physics. Condensed matter → ACNP
ISSN journal
09538984
Volume
5
Issue
32
Year of publication
1993
Pages
5795 - 5810
Database
ISI
SICI code
0953-8984(1993)5:32<5795:BOP-AS>2.0.ZU;2-7
Abstract
The relative structural stability of s- and sp-valent systems is exami ned within the fourth-moment approximation to the recently derived tig ht binding bond order potentials. At this low level of approximation w e find that the application of a sum rule constraint to the choice of terminator is necessary to get good results. In particular, the compet ition between graphite, diamond and simple cubic sp-valent lattices is modelled well by the new angularly dependent bond order potentials.