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超晶格压电行为与内部正离子之间的内在联系尚缺乏相关的研究.本文基于密度泛函理论的第一性原理方法,研究了三种无铅四方相钙钛矿铁电超晶格(BaTiO3/SrTiO3,KNbO3/KTaO3和BaTiO3/KNbO3)中A,B位正离子对整体的极化和压电贡献.通过计算超晶格不同轴向应变条件下原子结构和Born有效电荷,获得了超晶格和各个正离子的极化值和压电系数.结果表明,在轴向压缩应变条件下(-0.150),无铅超晶格中的正离子位移D(A)和D(B)受到抑制,在拉应变时位移才显著增大,因此极化和压电行为不明显.在轴向拉伸应变作用下(00.15),无铅超晶格中各原子的极化贡献显著增大,特别是B位原子Ti,Nb和Ta的极化贡献使得总的极化强度也显著提高,并当拉应变达到一定值,超晶格才会出现明显的压电行为.无铅超晶格的极化和压电行为主要由B位正离子贡献.
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关键词:
- 无铅钙钛矿铁电超晶格 /
- 极化 /
- 压电系数 /
- 第一性原理计算
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[1] Zhou Q F, Xu X C, Gottlieb E J 2007 Ferroelectrics, and Frequency Control 54 668
[2] Jeon Y B, Sood R, Jeong J H 2005 Sensors and Actuators A: Physical 122 16
[3] Li G Y, Pan T, Xia X J 1997 Acta Phys. Sin. 46 400 (in Chinese) [李鲠颖, 潘涛, 夏小建 1997 物理学报 46 400]
[4] Wang J L, Hu W D 2017 Chin. Phys. B 26 037106
[5] Zhu Z Y, Wang B, Wang H, Zheng Y, Li Q K 2007 Chin. Phys. 16 01780
[6] Wang Y X, Zhong W L, Wang C L, Zhang P L, Su X T 2002 Chin. Phys. 11 714
[7] Wu X F, Rabe K M, Vanderbilt D 2011 Phys. Rev. B 83 020104
[8] Seo S S A, Lee H N 2009 Appl. Phys. Lett. 94 232904
[9] Sinsheimer J, Callori S J, Bein B 2012 Phys. Rev. Lett. 109 167601
[10] Zhu X N, Gao T T, Xu X 2016 Appl. Mater. Interf. 8 22309
[11] Al Aqtash N, Alsaad A, Sabirianov R 2014 J. Appl. Phys. 116 074112
[12] Yin J, Yuan G L, Liu Z G 2012 Mater. China 31 26 (in Chinese) [殷江, 袁国亮, 刘治国 2012 中国材料进展 31 26]
[13] Wang X P, Wu J G, Xiao D Q 2014 J. Am. Chem. Soc. 136 2905
[14] Rödel J, Webber K G, Dittmer R 2015 J. Europ. Ceram. Soc. 35 1659
[15] Park J, Soh Y A, Aeppli G 2014 Appl. Phys. Lett. 104 081604
[16] Venkatesan M, Kavle P, Porter S B 2014 IEEE Trans. Magn. 50 2201704
[17] Shao Q S, Liu S Y, Zhao H, Yu D S, Cao M S 2012 Acta Phys. Sin. 61 047103 (in Chinese) [邵庆生, 刘士余, 赵辉, 余大书, 曹茂盛 2012 物理学报 61 047103]
[18] Fang L M 2012 Acta Phys. Sin. 60 056801 (in Chinese) [房丽敏 2012 物理学报 60 056801]
[19] Shi J, Grinberg I, Wang X L 2014 Phys. Rev. B 89 094105
[20] Wang J J, Meng F Y, Ma X Q 2010 J. Appl. Phys. 108 034107
[21] Huijben M, Brinkman A, Koster G 2009 Adv. Mater. 21 1665
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