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As a kind of important ferroelectric materials, lithium niobate is studied using shell model. The inter-ionic potential parameters and the shell model parameter s are determined by empirical parameterization. Three-body bond bending terms is used to model the directional character of covalent bonds. Employment of relaxe d fitting method makes our result better than the old one.
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Keywords:
- lithium niobate /
- shell model /
- empirical parameters /
- inter-ionic potentials
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