基于第一性原理计算的铁电材料BaTiO3相关振动光谱指认

doi:10.3866/PKU.WHXB201504144

Abstract

Abstract:

ABaTiO₃ ceramic was synthesized using a conventional solid-state reaction, and sintered at 1400 ℃ for 4 h. The pure tetragonal 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 tetragonal 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₎].

Key words: First-principles calculation, Raman mode, IR mode, Dielectric property

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 Phys. -Chim. Sin. 2015, 31(6), 1059-1068. doi: 10.3866/PKU.WHXB201504144

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

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