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中国物理学会期刊

LiNbO3晶体中离子间相互作用势的经验参量的确定

CSTR: 32037.14.aps.49.2433

DETERMINATION OF EMPIRICAL PARAMETERS OF INTER-IONIC POTENTIALS FOR LITHIUM NIOB ATE

CSTR: 32037.14.aps.49.2433
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  • 对铁电物质LiNbO3晶体作电子壳模型模拟,用经验参量化方法确定该三元系氧 化物离子间互作用势的经验参量,因该晶体存在共价结合特性,附加考虑了键弯曲作用势. 弛豫拟合方法的采用,使得所得参量集优于早期报道的结果.

     

    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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