物理化学学报 >> 2011, Vol. 27 >> Issue (01): 47-51.doi: 10.3866/PKU.WHXB20110102

理论与计算化学 上一篇    下一篇

钛铁矿型六方相ZnTiO3的电子结构和光学性质

张小超1, 樊彩梅1, 梁镇海1, 韩培德2   

  1. 1. 太原理工大学洁净化工研究所, 太原030024;
    2. 太原理工大学材料科学与工程学院, 太原030024
  • 收稿日期:2010-08-02 修回日期:2010-10-27 发布日期:2010-12-31
  • 通讯作者: 樊彩梅 E-mail:fancm@163.com
  • 基金资助:

    国家自然科学基金(20876104, 20771080)和山西省科技攻关项目(20090311082)资助

Electronic Structures and Optical Properties of Ilmenite-Type Hexagonal ZnTiO3

ZHANG Xiao-Chao1, FAN Cai-Mei1, LIANG Zhen-Hai1, HAN Pei-De2   

  1. 1. Institute of Clean Technique for Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China;
    2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, P. R. China
  • Received:2010-08-02 Revised:2010-10-27 Published:2010-12-31
  • Contact: FAN Cai-Mei E-mail:fancm@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20876104, 20771080) and Science and Technology Foundation of Shanxi Province, China (20090311082).

摘要:

分别采用基于密度泛函理论(DFT)的局域密度近似(LDA)和广义梯度近似(GGA)方法对钛铁矿型六方相ZnTiO3的电子结构进行了第一性原理计算, 并在局域密度近似下计算了六方相ZnTiO3的光学性质, 并将计算结果与实验数据进行了对比. 结果表明, 在局域密度近似下计算得到的结构参数更接近实验数据. 理论预测六方相ZnTiO3属于直接带隙半导体材料, 其禁带宽度(布里渊区Z 点)为3.11 eV. 电子态密度和Mulliken 电荷布居分析表明Zn―O键是典型的离子键而Ti―O键是类似于钙钛矿型ATiO3 (A=Sr, Pb, Ba)的Ti―O共价键. 在50 eV的能量范围内研究了ZnTiO3的介电函数、吸收光谱和折射率等光学性质, 并基于电子能带结构和态密度对光学性质进行了解释.

关键词: 第一性原理, 电子结构, 光学性质, 钛铁矿型六方相ZnTiO3

Abstract:

The electronic structures of ilmenite (IL)-type hexagonal ZnTiO3 were investigated using the generalized gradient approximation (GGA) and local density approximation (LDA) based on density functional theory (DFT). The optical properties of ZnTiO3 were also calculated by the LDA method. The calculated results were compared with experimental data. Results show that the structural parameters obtained by the LDA calculation are rather close to the experimental values. IL-type hexagonal ZnTiO3 is a kind of direct bandgap (Eg=3.11 eV) semiconductor material at the Z point in the Brillouin zone. An analysis of the density of states (DOS) and the Mulliken charge population clearly reveal that the Zn―O bond is a typical ionic bond whereas the Ti―O bond, which is similar to the Ti―O bond in perovskites ATiO3 (A=Sr, Pb, Ba), is covalent in character. Furthermore, the dielectric function, absorption spectrum, and refractive index were obtained and analyzed on the basis of electronic band structures and the DOS for radiation up to 50 eV.

Key words: First-principles, Electronic structure, Optical property, Ilmenite-type hexagonal ZnTiO3

MSC2000: 

  • O641