Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (09): 1731-1736.doi: 10.3866/PKU.WHXB20090819

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Electronic Structures and Optical Properties of BaTiO3

ZHANG Zi-Ying, YANG De-Lin, LIU Yun-Hu, CAO Hai-Bin, SHAO Jian-Xin, JING Qun   

  1. Key Laboratory of Ecophysics, Department of Physics, Teachers College, Shihezi University, Shihezi 832003, The Xinjiang Uygur Autonomous Region, P. R. China|Physics Engineering College, Zhengzhou University, Zhengzhou 450052, P. R. China
  • Received:2009-02-24 Revised:2009-05-21 Published:2009-09-03
  • Contact: YANG De-Lin


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 tetragonal 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 tetragonal 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 good agreement with experimental data.

Key words: Electronic structure, Density functional theory, Optical property, Pseudo-potential plane wave method


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