Citation: AN Wei, LIU Tian-Hui, WANG Chun-Hai, DIAO Chuan-Ling, LUO Neng-Neng, LIU Yong, QI Ze-Ming, SHAO Tao, WANG Yu-Yin, JIAO Huan, TIAN Guang-Shan, JING Xi-Ping. Assignment for Vibrational Spectra of BaTiO₃ Ferroelectric Ceramic Based on the First-Principles Calculation[J]. Acta Physico-Chimica Sinica, ;2015, 31(6): 1059-1068. doi: 10.3866/PKU.WHXB201504144 shu

Assignment for Vibrational Spectra of BaTiO₃ Ferroelectric Ceramic Based on the First-Principles Calculation

AN Wei ¹ ,
LIU Tian-Hui ^2,3 ,
WANG Chun-Hai ² ,
DIAO Chuan-Ling ² ,
LUO Neng-Neng ² ,
LIU Yong ^2,3 ,
QI Ze-Ming ⁴ ,
SHAO Tao ⁴ ,
WANG Yu-Yin ⁴ ,
JIAO Huan ³ ,
TIAN Guang-Shan ^1, ,
JING Xi-Ping ^2,

1.
1 School of Physics, Peking University, Beijing 100871, P. R. China;
2 State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China;
3 Key Laboratory of Macromolecular Science of Shaanxi Province, College of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, P. R. China;
4 National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, P. R. China

Received Date: 14 February 2015
Available Online: 14 April 2015
Fund Project: 国家自然科学基金(21071009, 21371015)资助项目 (21071009, 21371015)

ABaTiO₃ ceramic was synthesized using a conventional solid-state reaction, and sintered at 1400 ℃ for 4 h. The pure tetra nal phase was confirmed by Rietveld refinement of the X-ray diffraction data. The Raman spectrum and the far infrared (FIR) reflective spectrum were obtained and analyzed using Lorentz fitting and the four-parameter semi-quantum model fitting, respectively. The Raman and FIR spectra were assigned based on first-principles calculations, and consideration of the splitting of the transverse optical modes and longitudinal optical modes. All the vibrational modes were represented by linear combinations of the symmetry coordinates deduced by group theory analysis. Among the 12 optical modes, the Raman-active-only mode, B₁, can be viewed as the wing-flapping vibration of the O4-O5 plane perpendicular to the z-axis in the O₆ octahedron. The A₁⁽¹⁾ mode and the E⁽¹⁾ soft mode are split by the triply degenerate F_1u mode of cubic BaTiO₃, resulting in the ferroelectric property of tetra nal BaTiO₃. The appearance of the A₁⁽¹⁾ mode leads to crystal polarization along the z-axis and the E₍₁₎ mode causes the large permittivity. These two modes can be described as vibration of the Ti atom against the O₆ octahedral cage along the z-axis [A₁⁽¹⁾] and on the xy-plane [E₍₁₎].
- First-principles calculation,
- Raman mode,
- IR mode,
- Dielectric property
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Assignment for Vibrational Spectra of BaTiO₃ Ferroelectric Ceramic Based on the First-Principles Calculation