DERIVING AN EMPIRICAL POTENTIAL FOR FERROELECTRIC LiNbO3

被引：6
|
作者：
Tomlinson, S. M. [1 ]
Catlow, C. R. A. [1 ]
Donnerberg, H. [2 ]
Leslie, M. [3 ]
机构：
[1] Keele Univ, Dept Chem, Keele ST5 5BG, Staffs, England
[2] Univ Osnabruck, Dept Phys, D-4500 Osnabruck, Germany
[3] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England
来源：
MOLECULAR SIMULATION | 1990年 / 4卷 / 05期
关键词：
Lithium niobate; ferroelectric; atomistic simulation; potential model; polarisation;
D O I：
10.1080/08927029008022396
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：335 / 339
页数：5
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