DETERMINATION OF EMPIRICAL PARAMETERS OF INTER-IONIC POTENTIALS FOR LITHIUM NIOB ATE
LiNbO3晶体中离子间相互作用势的经验参量的确定

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.