DERIVING AN EMPIRICAL POTENTIAL FOR FERROELECTRIC LiNbO3

Autor(en): Tomlinson, S. M.
Catlow, C. R. A.
Donnerberg, H.
Leslie, M.
Stichwörter: atomistic simulation; Chemistry; Chemistry, Physical; ferroelectric; Lithium niobate; Physics; Physics, Atomic, Molecular & Chemical; polarisation; potential model
Erscheinungsdatum: 1990
Herausgeber: TAYLOR & FRANCIS LTD
Journal: MOLECULAR SIMULATION
Volumen: 4
Ausgabe: 5
Startseite: 335
Seitenende: 339
Zusammenfassung: 
We describe the derivation of a potential model for ferroelectric lithium niobate, by means of fitting parameters in the potential to the experimentally determined structure and properties of the material. In doing so we highlight the strengths and limitations of the technique, compared to theoretical methods for calculating the parameters. We also see that it is important to include ionic polarisation directly in the fit, owing to the role of polarisation in stabilising the ferroelectric structure.
ISSN: 08927022
DOI: 10.1080/08927029008022396

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