中国物理B ›› 2013, Vol. 22 ›› Issue (3): 36401-036401.doi: 10.1088/1674-1056/22/3/036401

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Site occupation of doping La3+ cations and phase transition in Na0.5Bi0.5TiO3–BaTiO3 solid solution

刘立英a, 王如志b, 朱满康b, 侯育冬b   

  1. a School of Applied Mathematics and Physics, Beijing University of Technology, Beijing 100124, China;
    b College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
  • 收稿日期:2012-06-26 修回日期:2012-08-24 出版日期:2013-02-01 发布日期:2013-02-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51202007, 11274029, 11074017, 51072008, and 51172006).

Site occupation of doping La3+ cations and phase transition in Na0.5Bi0.5TiO3–BaTiO3 solid solution

Liu Li-Ying (刘立英)a, Wang Ru-Zhi (王如志)b, Zhu Man-Kang (朱满康)b, Hou Yu-Dong(侯育冬)b   

  1. a School of Applied Mathematics and Physics, Beijing University of Technology, Beijing 100124, China;
    b College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China
  • Received:2012-06-26 Revised:2012-08-24 Online:2013-02-01 Published:2013-02-01
  • Contact: Wang Ru-Zhi E-mail:wrz@bjut.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51202007, 11274029, 11074017, 51072008, and 51172006).

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摘要： Effects of La doping on the ferroelectric properties of 0.92Na0.5Bi0.5TiO3-0.08BaTiO3 (NBT-BT) solid solution have been studied both experimentally and theoretically. The experimental results show that an abnormal ferro-to-antiferroelectric phase transition is induced by La doping in NBT-BT. The first-principles calculations indicate that La3+ cations selectively substitute for the A site in NBT-BT as donors. Furthermore, the computed binding energy reveals that La cations is most likely to substitute for Ba2+ or Na+ to Bi3+ at A site as donors in NBT-BT, as supported by our Raman spectra. The ferro-to-antiferroelectric phase transition of La-doped NBT-BT is believed to originate from the lattice aberrance and redistribution of valence electrons, thus strengthening the bonding of A-O, enhancing the hybridization between the A cation d orbital and O 2p orbital, and resulting in the deflection of the polar direction of NBT-BT lattice.

关键词: Na0.5Bi0.5TiO3, first principles, occupation selectivity, phase transition

Abstract: Effects of La doping on the ferroelectric properties of 0.92Na0.5Bi0.5TiO3–0.08BaTiO3 (NBT–BT) solid solution have been studied both experimentally and theoretically. The experimental results show that an abnormal ferro-to-antiferroelectric phase transition is induced by La doping in NBT–BT. The first-principles calculations indicate that La3+ cations selectively substitute for the A site in NBT–BT as donors. Furthermore, the computed binding energy reveals that La cations is most likely to substitute for Ba2+ or Na+ to Bi3+ at A site as donors in NBT–BT, as supported by our Raman spectra. The ferro-to-antiferroelectric phase transition of La-doped NBT–BT is believed to originate from the lattice aberrance and redistribution of valence electrons, thus strengthening the bonding of A–O, enhancing the hybridization between the A cation d orbital and O 2p orbital, and resulting in the deflection of the polar direction of NBT–BT lattice.

Key words: Na0.5Bi0.5TiO3, first principles, occupation selectivity, phase transition

中图分类号:  (Studies/theory of phase transitions of specific substances)

  • 64.60.Ej
71.20.Ps (Other inorganic compounds) 77.80.-e (Ferroelectricity and antiferroelectricity)