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
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
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.
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51202007, 11274029, 11074017, 51072008, and 51172006).
Corresponding Authors:
Wang Ru-Zhi
E-mail: wrz@bjut.edu.cn
Cite this article:
Liu Li-Ying (刘立英), Wang Ru-Zhi (王如志), Zhu Man-Kang (朱满康), Hou Yu-Dong (侯育冬) Site occupation of doping La3+ cations and phase transition in Na0.5Bi0.5TiO3–BaTiO3 solid solution 2013 Chin. Phys. B 22 036401
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