摘要
本文采用玻恩圆周轨道极化模型、双原子分子离子位移极化模型,分别计算了NaCl晶体中各离子的电子位移极化率和离子位移极化率。进一步采用点偶极子近似和双原子分子平均场近似,考虑在极化离子所产生的附加电场的作用下,基于斯卡那维模型计算出包含不同离子数目的NaCl晶体的有效电场结构系数,得到了与实测值更为接近的介电常数,与将晶体内部的有效电场视为外施宏观平均电场的Born理论计算值进行对比,误差值从11.4%降至4.3%。研究结果提供了通过斯卡那维模型精确计算离子晶体介电性能的新思路。
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.
作者
罗昊
成鹏飞
党子妍
耿可佳
孔存存
秦新瑞
苏耀恒
LUO Hao;CHENG Pengfei;DANG Ziyan;GENG Kejia;KONG Cuncun;QIN Xinrui;SU Yaoheng(School of Science,Xi’an Polytechnic University,Xi’an 710048,China)
出处
《人工晶体学报》
CAS
北大核心
2024年第6期991-998,共8页
Journal of Synthetic Crystals
基金
国家自然科学基金(51277138)
陕西省自然科学基础研究计划(2021JM-442)。
关键词
NACL晶体
电子位移极化率
离子位移极化率
有效电场结构系数
介电常数
斯卡那维模型
NaCl crystal
electronic displacement polarizability
ionic displacement polarizability
effective electric field structure coefficient
dielectric constant
Skanavi model
