First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices

doi:10.1088/1674-1056/27/2/027701

Abstract

Using first-principles calculation, the contribution of A-site and B-site atoms to polarization and piezoelectricity d₃₃ in the tetragonal PbTiO₃/KNbO₃ and PbTiO₃/LaAlO₃ superlattices is investigated in this paper. It is shown that PbTiO₃/KNbO₃ superlattice has larger polarization and d₃₃ than PbTiO₃/LaAlO₃ superlattice, because there is stronger charge transfer between A(B)-site atoms and oxygen atom in PbTiO₃/KNbO₃ superlattice. In PbTiO₃/KNbO₃ superlattice, B-site atoms (Ti, Nb) make larger contribution to the total polarization and d₃₃ than the A-site atoms (Pb, K) because of the strong covalent interactions between the transition metal (Ti, Nb) and the oxygen atoms, while piezoelectricity in PbTiO₃/LaAlO₃ superlattice mainly ascribes to piezoelectric contribution of Pb atom and Ti atom in PbTiO₃ component. Furthermore, by calculating the proportion of the piezoelectric contribution from PbTiO₃ component in superlattices, we find there is different response of strain to piezoelectric contribution from PbTiO₃ component in two superlattices but still with a value larger than 50%. In PbTiO₃/KNbO₃ superlattice, the c-axis strain reduces the proportion, especially under tensile condition. Meanwhile in PbTiO₃/LaAlO₃ superlattice, PbTiO₃ plays a leading role to the total d₃₃, especially under compressive condition, and the proportion decreases as the tensile strain increases.

Keywords: perovskite superlattice first-principles strain cation piezoelectricity

Received: 14 August 2017
Revised: 24 November 2017
Accepted manuscript online:

PACS:	77.55.Px	(Epitaxial and superlattice films)
	77.65.Ly	(Strain-induced piezoelectric fields)
	77.84.Lf	(Composite materials)
	78.20.Bh	(Theory, models, and numerical simulation)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 11372085) and the Shenzhen Science and Technology Project (Grant No. JCYJ20150625142543461).

Corresponding Authors: Zhenye Zhu
E-mail: zhuzy@hit.edu.cn

About author: 77.55.Px; 77.65.Ly; 77.84.Lf; 78.20.Bh

Cite this article:

Zhenye Zhu(朱振业) First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices 2018 Chin. Phys. B 27 027701

[1]	Ortega N, Kumar A, Scott J F, Douglas B Chrisey, Tomazawa M, Shalini Kumari, Diestra D G B and Katiyarc R S 2012 J. Phys.:Condens. Matter 24 445901
[2]	Xie Z K, Yue Z X, Griffin Ruehl, Peng B, Zhang J, Yu Q, Zhang X H and Li L T 2014 Appl. Phys. Lett. 104 243902
[3]	Rattikorn Yimnirun, Yongyut Laosiritaworn, Supattra Wongsaenmai, Yimnirun R, Laosiritaworn Y and Wongsaenmai S 2006 J. Phys. D:Appl. Phys. 39 759
[4]	Bellaiche L, García A and Vanderbilt D 2000 Phys. Rev. Lett. 84 5427
[5]	Yohachi, Yamashita, Yamamoto N, Itsumi K and Hosono Y 2011 Jpn. J. Appl. Phys. 50 09NC05
[6]	Lin D B, Zhang S J, Li Z R, Li F, Xu Z, Satoshi Wada, Luo J and Thomas R Shrout 2011 J. Appl. Phys. 110 084110
[7]	Bousquet E, Dawber M, Stucki N, Lichtensteiger C, Hermet P, Gariglio S, Triscone J M and Ghosez P 2008 Nature 452 732
[8]	Claudia Bungaro and Rabe K M 2004 Phys. Rev. B 69 184104
[9]	Zhu Z Y, Wang S Q and Fu Y M 2016 Chin. Phys. Lett. 33 026302
[10]	Li J F, Wang K, Zhang B P and Zhang L M 2006 J. Am. Ceram. Soc. 89 706
[11]	Zhang B P, Li J F, Wang K and Zhang H L 2006 J. Am. Ceram. Soc. 89 1605
[12]	Luo X and Wang B 2008 J. Appl. Phys. 104 073518
[13]	Chen Y F, Yu T, Chen J X, Shun L, Li P and Ming N B 1995 Appl. Phys. Lett. 66 148
[14]	Attfield J P 2002 Cry. Eng. 5 427
[15]	King G and Woodward P M 2010 J. Mater. Chem. 20 5758
[16]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 B864
[17]	Kohn W and Sham L J 1965 Phys. Rev. A 140 A1133
[18]	Blöchl P E 1990 Phys. Rev. B 50 17953
[19]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[20]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[21]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[22]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[23]	Vanderbilt D and King-Smith R D 1993 Phys. Rev. B 48 4442
[24]	Shi J, Ilya Grinberg, Wang X L and Andrew M Rappe 2014 Phys. Rev. B 89 094105
[25]	Duan Y F, Shi H L and Qin L X 2008 J. Phys.:Condens. Matter 20 175210
[26]	Wan L F, Nishimatsu T and Beckman S P 2012 J. Appl. Phys. 111 104107
[27]	Pentcheva R and Pickett W E 2009 Phys. Rev. Lett. 102 107602
[28]	Xavier Gonze and Changyol Lee 1997 Phys. Rev. B 55 10355
[29]	Zhu Z Y, Wang B, Wang H, Zheng Y and Li Q K 2007 Chin. Phys. B 16 1780
[30]	Zhu Z Y, Wang B, Zheng Y, Wang H, Li Q K and Li C L 2007 Acta Phys. Sin. 56 5986(in Chinese)
[31]	Piskunov S, Heifets E, Eglitis R I and Borstel G 2004 Comput. Mater. Sci. 29 165
[32]	Okoye C M I 2003 J. Phys.:Condens. Matter 15 5945

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First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO3-based superlattices

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First-principles study of polarization and piezoelectricity behavior in tetragonal PbTiO₃-based superlattices