Abstract We have performed a computer simulation of processes taking place at formation of energetic equilibrium oxygen-octahedral clusters in a ferroelectric phase of a lithium niobate crystal (LN, LiNbO3). In order to do so we used a semiclassical atomistic model with a qualitative approach. For the first time we have modeled lithium niobate structure on the basis of oxygen octahedra, while unit cells are usually used. We have established that there is an energy efficient cluster size with a specific structure that approaches a congruent LN structure. We have also proved that stoichiometric composition of LN leads to loss of electrical neutrality; thus achievement of demanded properties including photorefractive ones is possible by doping. We have chosen an ion with a charge 3+ to build a model.

中文翻译：

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氧八面体铌酸锂晶体簇结构的计算机模拟

摘要 我们对铌酸锂晶体 (LN, LiNbO3) 铁电相中高能平衡氧八面体团簇的形成过程进行了计算机模拟。为了做到这一点，我们使用了具有定性方法的半经典原子模型。我们第一次基于氧八面体对铌酸锂结构进行建模，而通常使用单元电池。我们已经确定存在具有接近全等 LN 结构的特定结构的节能集群大小。我们还证明了 LN 的化学计量组成会导致失去电中性；因此，通过掺杂可以实现所需的特性，包括光折变特性。我们选择了电荷为 3+ 的离子来构建模型。