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

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2012,（1）
• 页码范围: 227-230
• 页数: 4页
• 语种: 英文
• DOI: 10.1088/0256-307X/29/1/017303

摘要

The crystal surface properties of potassium tantalite niobate,KTa0.5Nb0.5O3 (KTN),are studied with firstprinciples 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.