SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES

Authors
BUSH TS GALE JD CATLOW CRA BATTLE PD
Citation
Ts. Bush et al., SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES, Journal of materials chemistry, 4(6), 1994, pp. 831-837
Citations number
25
Categorie Soggetti
Chemistry Physical","Material Science
Journal title
Journal of materials chemistry → ACNP
ISSN journal
09599428
Volume
4
Issue
6
Year of publication
1994
Pages
831 - 837
Database
ISI
SICI code
0959-9428(1994)4:6<831:SIPFTS>2.0.ZU;2-L
Abstract
A consistent set of pair potentials has been derived empirically by fi tting to the experimentally measured lattice properties of a series of binary metal oxides. In contrast to previous strategies, the potentia l parameters required to reproduce the experimental lattice properties of all the chosen compounds were optimised concurrently, utilising re siduals from all structures in the series, each calculated from the en ergy-minimised geometry. A more reliable determination of ion polarisa bilities can thus be made.