Structural, Electronic and Optical Properties of KTa0.5Nb0.5O3 Surface: A First-Principles Study

被引：8

作者：

Sun Hong-Guo ^{[1
]}

Zhou Zhong-Xiang ^{[1
]}

Yuan Cheng-Xun ^{[1
]}

Yang Wen-Long ^{[1
]}

Wang He ^{[2
]}

机构：

[1] Harbin Inst Technol, Dept Phys, Harbin 150001, Peoples R China

[2] Heilongjiang Univ Chinese Med, Coll Pharm, Harbin 150040, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2012年 / 29卷 / 01期

关键词：

DENSITY-FUNCTIONAL THEORY; B-SITE CATIONS; ADSORPTION; KTA1/2NB1/2O3; CRYSTAL; OXYGEN;

D O I：

10.1088/0256-307X/29/1/017303

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The crystal surface properties of potassium tantalite niobate, KTa0.5Nb0.5O3 (KTN), are studied with first-principles calculation based on the density functional theory (DFT). Generalized gradient approximation (GGA) functional analysis is also employed by using CASTEP software. The explanations for the differences of the ferroelectric and piezoelectric properties between the bulk and surface of the material are provided. The DFT with GGA is used to determine the structure and to calculate the electronic and optical properties of the chemically ordered KTa0.5Nb0.5O3 crystal (100), (110) and (111) surfaces. The results show that the surface properties are different from the bulk properties. The data obtained agree with the expected values and can serve as guidance for future experimental studies in the fields of photorefraction and nonlinear optics.

引用

页数：4

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