Quantum-chemical modeling of ferroelectric solids with hydrogen-bond networks of different dimensionalities and their deuterated analogs

被引:4
|
作者
Dolin, S. P. [1 ]
Levin, A. A. [1 ]
Mikhailova, T. Yu [1 ]
机构
[1] Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow 119991, Russia
关键词
NEUTRON-DIFFRACTION; TRANSITIONS; CRYSTALS; KDP;
D O I
10.1134/S106378340907049X
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The application of quantum chemistry methods in the microscopic theory of H/D-bonded ferroelectrics and antiferroelectrics is illustrated using a comparative analysis of low-temperature order-disorder structural phase transitions in zero-dimensional materials of the K3H(SO4)(2) family, zero-dimensional crystals of 5-halo derivatives of 9-hydroxyphenalenone (5Hal-9HPO), and three-dimensional crystals of potassium dihydrogen phosphate (KDP) and potassium dideuterium phosphate (DKDP) as examples. In the framework of the Ising model with tunneling, it is demonstrated that (in agreement with experimental data) the transition to the low-temperature ordered phase in zero-dimensional materials is possible only in the case of their deuteration, whereas the quantum paraelectric behavior is characteristic of undeuterated samples. This behavior for KDP crystals is impossible due to the sharp increase in the Ising parameters as compared to zero-dimensional materials. The factors responsible for the increase in these parameters are considered.
引用
收藏
页码:1515 / 1517
页数:3
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