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

doi:10.1088/1674-1056/22/3/036401

Abstract Effects of La doping on the ferroelectric properties of 0.92Na_0.5Bi_0.5TiO₃–0.08BaTiO₃ (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.

Keywords: Na_0.5Bi_0.5TiO₃ first principles occupation selectivity phase transition

Received: 26 June 2012
Revised: 24 August 2012
Accepted manuscript online:

PACS:	64.60.Ej	(Studies/theory of phase transitions of specific substances)
	71.20.Ps	(Other inorganic compounds)
	77.80.-e	(Ferroelectricity and antiferroelectricity)

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 Na_0.5Bi_0.5TiO₃–BaTiO₃ solid solution 2013 Chin. Phys. B 22 036401

[1]	Fan J, Dong X W, Song Y, Wang F K, Liu J M and Jiang X P 2011 Chin. Phys. B 20 027502
[2]	Liu L Y, Zhu M K, Hou Y D, Yan H and Liu R P 2007 J. Mater. Res. 22 1188
[3]	Zheng Q, Xu C, Lin D, Gao D and Kwok K W 2008 J. Phys. D: Appl. Phys. 41 125411
[4]	Yasuda N, Ohwa H, Oohashi J, Nomura K, Terauchi H, Iwata M and Ishibashi Y 1998 J. Phys. Soc. Jpn. 67 3952
[5]	Choi S Y, Chung S Y, Yamamoto T and Ikuhara Y 2008 Adv. Mater. 20 1
[6]	Zhu M K, Liu L Y, Hou Y D, Wang H and Yan H 2007 J. Am. Ceram. Soc. 90 120
[7]	Lin D, Kwok K W and Chan H L W 2007 Appl. Phys. Lett. 90 232903
[8]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[9]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Zeitschrift fuer Kristallographie 220 567
[10]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[11]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[12]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[14]	Bellaiche L, García A and Vanderbilt D 2000 Phys. Rev. Lett. 84 5427
[15]	Bellaiche L and Vanderbilt D 2000 Phys. Rev. B 61 7877
[16]	Haumont R, Al-Barakaty A, Dkhil B, Kiat J M and Bellaiche L 2005 Phys. Rev. B 71 104106
[17]	Geneste G, Kiat J M and Malibert C 2008 Phys. Rev. B 77 052106
[18]	Lee J H, Waghmare U V and Yu J 2008 J. Appl. Phys. 103 124106
[19]	Elkechai O, Manier M and Mercurio J P 1996 Phys. Status Solidi A 157 499
[20]	Kreisel J, Glazer A M, Bouvier P and Lucazeau G 2001 Phys. Rev. B 63 174106
[21]	Kagimura R, Suewattana M and Singh D J 2008 Phys. Rev. B 78 012103

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

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Site occupation of doping La³⁺ cations and phase transition in Na_0.5Bi_0.5TiO₃–BaTiO₃ solid solution