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Citation: ZHANG Zi-Ying, YANG De-Lin, LIU Yun-Hu, CAO Hai-Bin, SHAO Jian-Xin, JING Qun. Electronic Structures and Optical Properties of BaTiO₃[J]. Acta Physico-Chimica Sinica, ;2009, 25(09): 1731-1736. doi: 10.3866/PKU.WHXB20090819 shu

Electronic Structures and Optical Properties of BaTiO₃

1.
Key Laboratory of Ecophysics, Department of Physics, Teachers College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China

Received Date: 24 February 2009
Available Online: 23 June 2009

The pseudo-potential plane wave (PP-PW) method, the local density approximation (LDA) and generalized gradient approximation (GGA) were used to calculate the electronic structures of cubic and tetra nal BaTiO3, respectively. The local density approximation was used to calculate optical properties of cubic BaTiO3. Results show an indirect bandgap of 2.02 eV in the Γ-M direction for the cubic phase and an indirect bandgap of 2.20 eV in the Γ-X direction for the tetra nal phase. For ferroelectric phases, a comparison of shorter bond populations for BaTiO3 and PbTiO3 revealed differences in ferroelectric behavior between BaTiO3 and PbTiO3. Furthermore, the dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and energy loss coefficient were obtained and analyzed on the basis of electronic band structures for radiation of up to 30 eV. These results are in od agreement with experimental data.
- Electronic structure,
- Density functional theory,
- Optical property,
- Pseudo-potential plane wave method
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通讯作者: 陈斌, bchen63@163.com

Electronic Structures and Optical Properties of BaTiO₃