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摘要:
The effects of La doping on the ferroelectric properties of 0.92Na(0.5)Bi(0.5)TiO(3)-0.08BaTiO(3) (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 Ba2+ or Na+, not 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.
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来源 :
CHINESE PHYSICS B
ISSN: 1674-1056
年份: 2013
期: 3
卷: 22
1 . 7 0 0
JCR@2022
ESI学科: PHYSICS;
JCR分区:2
中科院分区:4