Citation: ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De. Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 47-51. doi: 10.3866/PKU.WHXB20110102 shu

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃

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 Date: 2 August 2010
Available Online: 17 November 2010
Fund Project: 国家自然科学基金(20876104, 20771080) (20876104, 20771080)山西省科技攻关项目(20090311082)资助 (20090311082)

The electronic structures of ilmenite (IL)-type hexa nal 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 hexa nal ZnTiO₃ is a kind of direct bandgap (E_g=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.
- First-principles,
- Electronic structure,
- Optical property,
- Ilmenite-type hexa nal ZnTiO₃
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沈阳化工大学材料科学与工程学院沈阳 110142

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO3

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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and Optical Properties of Ilmenite-Type Hexa nal ZnTiO₃