LiNbO3晶体点缺陷形成能的经验途径计算

无机材料学报

LiNbO₃晶体点缺陷形成能的经验途径计算

冯少新; 李宝会; 杨智; 金庆华; 郭振亚; 丁大同

南开大学物理系天津 300071

收稿日期:2002-01-10 修回日期:2002-03-04 出版日期:2003-03-20 网络出版日期:2003-03-20

Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate

FENG Shao-Xin; LI Bao-Hui; YANG Zhi; JIN Qing-Hua; GUO Zhen-Ya; DING Da-Tong

Deparment of Physics; Nankai University; Tianjin 300071; China

Received:2002-01-10 Revised:2002-03-04 Published:2003-03-20 Online:2003-03-20

摘要/Abstract

摘要： 基于通过经验参数化方法确定的铌酸锂晶体内离子间互作用势参数,计算了该晶体中点缺陷的形成能,由此判断锂Frenkel对是化学计量比铌酸锂晶体中的本征缺陷,锂空位模型为描述一致熔化组分铌酸锂晶体中点缺陷的主导类型.

关键词: 铌酸锂, 电子壳层模型, 点缺陷形成能, 经验途径计算

Abstract: The formation energies of point defects in lithium niobate crystals were calculated in terms of the inter-ionic potential parameters and shell model parameters, determined by empirical parameterization. The results show that Li Frenkel disorders are the intrinsic defects in stoichio-metric lithium niobate crystals and Li vacancy model is the dominant defect species in congruent lithium niobate crystals.

Key words: lithium niobate, formation energies of point defects, shell model, empirical calcula- tions

中图分类号:

O781

冯少新,李宝会,杨智,金庆华,郭振亚,丁大同. LiNbO₃晶体点缺陷形成能的经验途径计算[J]. 无机材料学报.

FENG Shao-Xin,LI Bao-Hui,YANG Zhi,JIN Qing-Hua,GUO Zhen-Ya,DING Da-Tong. Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate[J]. Journal of Inorganic Materials.

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LiNbO₃晶体点缺陷形成能的经验途径计算

Empirical Calculations of the Formation Energies of Point Defects in Lithium Niobate

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