First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3

doi:10.1088/1674-1056/24/12/127702

Abstract Ba(Zr, Ti)O₃ is a lead-free relaxor ferroelectric. Using the first-principles method, the ferroelectric dipole moments for pure BaTiO₃ and Ba(Zr, Ti)O₃ supercells are studied. All possible ion configurations of BaZr_0.5Ti_0.5O₃ and BaZr_0.25Ti_0.75O₃ are constructed in a 2× 2× 2 supercell. For the half-substituted case, divergence of ferroelectric properties is found from these structures, which greatly depends on the arrangements of Ti and Zr ions. Thus our results provide a reasonable explanation to the relaxor behavior of Ba(Zr, Ti)O₃. In addition, a model based on the thermal statistics gives the averaged polarization for Ba(Zr, Ti)O₃, which depends on the temperature of synthesis. Our result is helpful to understand and tune the relaxor ferroelectricity of lead-free Ba(Zr, Ti)O₃.

Keywords: relaxor ferroelectric Ba(Zr,Ti)O₃

Received: 22 August 2015
Revised: 28 September 2015
Accepted manuscript online:

PACS:	77.22.Ej	(Polarization and depolarization)
	77.55.fe	(BaTiO3-based films)
	77.80.Jk	(Relaxor ferroelectrics)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51322206 and 11274060) and the Natural Science Foundation of Jiangsu Province, China (Grant No. 15KJB140009).

Corresponding Authors: Dong Shuai
E-mail: sdong@seu.edu.cn

Cite this article:

Yang Li-Juan (杨丽娟), Wu Ling-Zhi (武灵芝), Dong Shuai (董帅) First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O₃ 2015 Chin. Phys. B 24 127702

[1]	Dagotto E 2005 Science 309 257
[2]	Weber U, Greuel G, Boettger U, Weber S, Hennings D and Waser R 2001 J. Am. Ceram. Soc. 84 759
[3]	Kohlstedt H, Mustafa Y, Gerber A, Petraru A, Fitsilis M, Meyer R, Böttger U and Waser R 2005 Microelectron. Eng. 80 296
[4]	Norga G J, Fe L, Wouters D J and Maes H E 2000 Appl. Phys. Lett. 76 1318
[5]	Maiti T, Guo R and Bhalla A S 2011 Ferroelectrics 425 4
[6]	Maiti T, Guo R and Bhalla A S 2008 J. Am. Ceram. Soc. 91 1769
[7]	Reymond V, Bidault O, Michau D, Maglione M and Payan S 2006 J. Phys. D: Appl. Phys. 39 1204
[8]	Maiti T, Guo R and Bhalla A S 2007 J. Phys. D: Appl. Phys. 40 4355
[9]	Dixit A, Majumder S B, Katiyar R S and Bhalla A S 2006 J. Mater. Sci. 41 87
[10]	Zhai J, Yao X, Shen J, Zhang L and Chen H 2004 J. Phys. D: Appl. Phys. 37 748
[11]	Jin W K, Tsuyoshi O, Masashi M, Takeshi T, Masamichi N, Hiroshi F, Hiromi S, Ken N and Takashi Y 2012 Jpn. J. Appl. Phys. 51 09LA01
[12]	Maiwa H 2007 Jpn. J. Appl. Phys. 46 7013
[13]	Cohen R E and Krakuer H 1990 Phy. Rev. B 42 6416
[14]	Cohen R E and Krakuer H 1992 Ferroelectrics 136 65
[15]	Saha S, Sinha T P and Mookerjee A 2000 Phys. Rev. B 62 8828
[16]	Li M L, Gu Y J, Chen L Q and Duan W H 2014 Phys. Rev. B 90 054106
[17]	Bagayoko D, Zhao G L, Fan J D and Wang J T 1998 J. Phys.: Condens. Matter 10 5645
[18]	Smolenskii G A, Isupov V A and Agranovskaya A I 1961 Sov. Phys.-Solid State 3 51
[19]	Newham R E, Wolfe R W, Horsey R S, Diaz-Colon F A and Kay M I 1973 Mater. Res. Bull. 8 1183
[20]	Kresse G and Hafner J 1993 Phys. Rev. B 47 558
[21]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[22]	Perdew J P, Ruzsinszky A, Csoka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X L and Burke K 2008 Phys. Rev. Lett. 100 136406
[23]	Perdew P, Burke K and Frnzerhof M 1996 Phys. Rev. Lett. 77 3865
[24]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[25]	Blöchl P E 1994 Phys. Rev. B 50 17953
[26]	Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[27]	Resta R 1994 Rev. Mod. Phys. 66 899
[28]	Cheng H F 1996 J. Appl. Phys. 79 7965
[29]	King-Smith R D and Vanderbilt D 1994 Phys. Rev. B 49 5828
[30]	Lv X, Wang N and Chen X M 2014 Chin. Phys. Lett. 31 077701
[31]	Qu S H and Cao W Q 2014 Acta Phys. Sin. 63 047701 (in Chinese)

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First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O3

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First-principles study of the relaxor ferroelectricity of Ba(Zr, Ti)O₃