Abstract

The origin of cation-induced (K⁺ and \({\text{NH}}_{4}^{ + }\)) differences in the character of ordering of critical ions (H/D) responsible for the ferroelectric activity of H-bonded ferroelectrics and related materials has been explained in the framework of the approach to the description of their properties implying independent quantum-chemical determination of all required pseudospin Hamiltonian parameters. It has been demonstrated that the preference for ferroelectric ordering in the presence of K⁺ ions and antiferroelectric ordering in the presence of \({\text{NH}}_{4}^{ + }\) ions is valid not only at their equilibrium positions in the corresponding quasitetrahedral voids, but also at the “central” coordination and even at noticeable displacements (up to 0.25 Å) of both cations along all three axes in both directions.

中文翻译：

---

KDP型氢键铁电体的性质对阳离子性质的依赖性。量子化学建模

摘要

阳离子诱导的原点（K ⁺和\（{\文本{NH}} _ {4} ^ {+} \） ）在临界离子的排序的（H / d）的字符负责的铁电体的活性差异H键合铁电体和相关材料已在其性质描述方法的框架中进行了解释，这意味着对所有必需的假自旋哈密顿量参数进行独立的量子化学测定。已经证明，在存在K ⁺离子的情况下偏爱铁电有序，在存在\（{\ text {NH}} _ {4} ^ {+} \的情况下反铁电有序 离子不仅在相应的准四面体空隙中的平衡位置有效，而且在“中心”配位甚至两个阳离子沿两个方向在两个方向上的显着位移（最大0.25Å）均有效。