Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (01): 47-51.doi: 10.3866/PKU.WHXB20110102

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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