Dielectric Properties of Ionic Crystals Based on the Skanavi Model

Abstract

Abstract: In this paper, the electronic displacement polarizability and ionic displacement polarizability of each ion in NaCl crystals are calculated by Born circular orbit polarization model and diatomic molecular ionic displacement polarization model. Furthermore, the point dipole approximation and the average field approximation of diatomic molecules are adopted, and the effective electric field structure coefficients of NaCl crystals containing different ion numbers are calculated based on the Skanavi model under the action of additional electric fields generated by polarized ions, and the dielectric constants closer to the measured values are obtained. Compared with the theoretical calculation that treats the effective electric field inside the crystal as the applied macroscopic average electric field, the error value is reduced from 11.4% to 4.3%. The results of this work provide a new method to accurately calculate the dielectric properties of ionic crystals by Skanavi model.

Key words: NaCl crystal, electronic displacement polarizability, ionic displacement polarizability, effective electric field structure coefficient, dielectric constant, Skanavi model

CLC Number:

O74
O469

LUO Hao, CHENG Pengfei, DANG Ziyan, GENG Kejia, KONG Cuncun, QIN Xinrui, SU Yaoheng. Dielectric Properties of Ionic Crystals Based on the Skanavi Model[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(6): 991-998.

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