Structure and Optical Properties of Potassium Lithium Tantalite Niobate Crystal： a First-principle Study

HAN Jun-sheng; YANG Wen-long; MENG Shuai; YANG Wan-jiong; WANG Li; XIU Han-jiang; LIN Jia-qi

doi:10.15938/j.jhust.2016.02.018

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Structure and Optical Properties of Potassium Lithium Tantalite Niobate Crystal： a First-principle Study

更新时间：2026-08-31

- Structure and Optical Properties of Potassium Lithium Tantalite Niobate Crystal： a First-principle Study
- Vol. 21, Issue 2, Pages: 99-105(2016)
- 作者机构：
  
  1. 1哈尔滨理工大学应用科学学院,黑龙江,哈尔滨,150080
  2. 2哈尔滨理工大学工程电介质及其应用教育部重点实验室,黑龙江,哈尔滨,150080
- 作者简介：
- 基金信息：
- DOI：10.15938/j.jhust.2016.02.018
  CLC： TM851
- Published：2016
- 稿件说明：
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HAN Jun-sheng, YANG Wen-long, MENG Shuai, et al. Structure and Optical Properties of Potassium Lithium Tantalite Niobate Crystal： a First-principle Study[J]. 2016, 21(2): 99-105.
DOI：

HAN Jun-sheng, YANG Wen-long, MENG Shuai, et al. Structure and Optical Properties of Potassium Lithium Tantalite Niobate Crystal： a First-principle Study[J]. 2016, 21(2): 99-105. DOI： 10.15938/j.jhust.2016.02.018.

摘要

为了探索Li掺杂对钽铌酸钾（KTa_（1-x）Nb_xO_3

简称KTN）结构和性能的影响

构建了KTN（KTa_（0.5）Nb_（0.5）O_3）与KL_（0.125）TN（K_（0.875）Li_（0.125）Ta_（0.5）Nb_（0.5）O_3）晶体超晶胞模型

采用第一性原理的密度泛函理论

对模型进行了几何结构优化、电子结构、光学性能和弹性性能的计算与分析.计算结果表明：Li掺杂后晶格常数自3.991减小为3.986

且禁带宽度有所增大.晶体在可见光范围内有较高的折射率

数值随波长的增加而减小

属于正常色散

其柯西方程参数A、B、C分别为1.796 9、-0.010 5、0.008 7;晶体在可见光范围内

特别是大于450 nm时的消光系数较小

说明其良好的透明性.另外

KL_（0.125）TN晶体与KTN晶体相比

其独立弹性常数、体积模量、剪切模量、杨氏模量减小

泊松比增大

说明其材料的柔度增加

脆性减小

更有利于实用化.

Abstract

In order to explore the influence of structure and properties of Li-doped potassium tantalite niobate（ KTa_（1-x）Nb_xO_3

KTN）

the model of KTN（ KTa_（0.5）Nb_（0.5）O_3） and KL0.125TN（ K_（0.875）Li_（0.125）Ta_（0.5）Nb_（0.5）O_3） were established in this paper.The geometry optimization

electronic structure

optical properties and elastic properties of the model were calculated using first-principle density functional theory.The results show that the lattice constants were decreased from 3.991 to 3.986 and the band gap was increased after Li-doped.In the range of visible light

the refractive index decreased with increasing wavelength

which belongs to the normal dispersion and the Cauchy parameters A

B and C are 1.796 9、- 0.010 5、0.008 7

respectively.The extinction coefficient is very low in the range of visible light

especially when the wavelength is bigger than 450 nm

which indicates that the transparency was excellent.In addition

the independent elastic constants

bulk modulus

shear modulus and Young modulus of KL_（0.125） TN crystal

decrease comparing with the KTN crystal

whereas the Poisson ratio increases.The increasing flexibility and decreasing brittleness are propitious to the practical application.

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