基于斯卡那维模型的离子晶体介电性能的研究

O74%O469; 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....

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Published in	人工晶体学报 Vol. 53; no. 6; pp. 991 - 998
Main Authors	罗昊, 成鹏飞, 党子妍, 耿可佳, 孔存存, 秦新瑞, 苏耀恒
Format	Journal Article
Language	Chinese
Published	西安工程大学理学院,西安 710048 15.06.2024
Subjects	NaCl晶体 ionic displacement polarizability electronic displacement polarizability 介电常数 NaCl crystal 斯卡那维模型电子位移极化率 effective electric field structure coefficient 离子位移极化率有效电场结构系数 dielectric constant Skanavi model
Online Access	Get full text
ISSN	1000-985X
DOI	10.3969/j.issn.1000-985X.2024.06.011

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Abstract	O74%O469; 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.
AbstractList	O74%O469; 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.
Abstract_FL	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.
Author	秦新瑞孔存存耿可佳党子妍苏耀恒罗昊成鹏飞
AuthorAffiliation	西安工程大学理学院,西安 710048
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Author_FL	LUO Hao DANG Ziyan KONG Cuncun SU Yaoheng CHENG Pengfei QIN Xinrui GENG Kejia
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