钙钛矿结构SnTiO3铁电相变的第一性原理研究

叶红军; 王大威; 姜志军; 成晟; 魏晓勇

doi:10.7498/aps.65.237101

摘要

铁电材料因其自发极化而表现出优异的介电、压电、热电等性能，可用于电容器、滤波器、传感器、探测器、换能器等多种应用途径.本文利用有效哈密顿方法和基于密度泛函理论的第一性原理计算对钙钛矿结构SnTiO3进行了研究，计算获得了SnTiO3的有效哈密顿量系数.利用这一结果，通过蒙特卡罗模拟，预测了SnTiO3的相变温度和参与相变的结构相.

关键词:

Due to their spontaneous polarizations, ferroelectric materials have excellent dielectric, piezoelectric, pyroelectric properties, which enable them to be employed in many applications, such as capacitors, filters, sensors, detectors, and transducers, etc. In this paper, we use a first-principles-based effective Hamiltonian method to investigate perovskite SnTiO3, obtain essential coefficients for the effective Hamiltonian via ab initio computations, which are used in subsequent Monte-Carlo simulations to predict the phase transition temperature of SnTiO3, and different structural phases involved in such phase transition.

Keywords:

作者及机构信息

1.
西安交通大学, 电子陶瓷与器件教育部重点实验室暨国际电介质研究中心, 西安 710049;

2.
空军工程大学理学院, 西安 710043;

3.
西安交通大学电子与信息工程学院, 金属材料强度国家重点实验室, 西安 710049

通信作者: 王大威, dawei.wang@mail.xjtu.edu.cn;wdy@mail.xjtu.edu.cn ; 魏晓勇, dawei.wang@mail.xjtu.edu.cn;wdy@mail.xjtu.edu.cn

基金项目: 国家自然科学基金（批准号：51390472，11574246，U1537210）、国家重点基础研究发展计划（批准号：2015CB654903，2015CB654602）、国际合作项目（批准号：2013DFR50470）和111计划（批准号：B14040）资助的课题.

Authors and contacts

1.
Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education and International Center for Dielectric Research, Xi'an Jiaotong University, Xi'an 710049, China;

2.
College of Science, Air Force Engineering University, Xi'an 710043, China;

3.
State Key Laboratory for Mechanical Behavior of Materials, School of Electronic and Information Engineering, Xi'an Jiaotong University, Xi'an 710049, China

Corresponding author: Wang Da-Wei, dawei.wang@mail.xjtu.edu.cn;wdy@mail.xjtu.edu.cn ; Wei Xiao-Yong, dawei.wang@mail.xjtu.edu.cn;wdy@mail.xjtu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51390472, 11574246, U1537210), the National Basic Research Program of China (Grant Nos. 2015CB654903, 2015CB654602), the International Collaboration Program, China (Grant No. 2013DFR50470), and the 111 Project, China (Grant No. B14040).

参考文献

[1]	Zhong W L 2000 Ferroelectric Physics (Beijing:Science Press) p8(in Chinese)[钟维烈2000铁电体物理学(北京:科学出版社)第8页]
[2]	Jia C L, Nagarajan V, He J Q, Houben L, Zhao T, Ramesh T R, Urban K, Waser R 2007 Nat. Mater. 6 64
[3]	Jia C L, Urban K W, Alexe M, Hesse D, Vrejoiu I 2011 Science 331 1420
[4]	Uratani Y, Shishidou T, Oguchi T 2008 Jpn. J. Appl. Phys. 47 7735
[5]	Lebedev A I 2009 Phys. Solid State 51 362
[6]	Xie Y, Yin S, Hashimoto T 2009 J. Mater. Sci. 44 4834
[7]	Matar S F, Baraille I, Subramanian M A 2009 Chem. Phys. 355 43
[8]	Armiento R, Kozinsky B, Fornari M, Ceder G 2011 Phys. Rev. B 84 014103
[9]	Fix T, Sahonta S L, Garcia V, MacManus-Driscoll J L, Blamire M G 2011 Cryst. Growth Des. 11 1422
[10]	Bennett J W, Grinberg I, Davies P K, Rappe A M 2011 Phys. Rev. B 83 144112
[11]	Suzuki S, Honda A, Iwaji N, Higai S, Ando A, Takagi H, Kasatani H, Deguchi K 2012 Phys. Rev. B 86 060102(R)
[12]	Zhang R Z, Wang D W, Zhu X H, Ye H J, Wei X Y, Xu Z 2014 J. Appl. Phys. 116 174101
[13]	Zhang R Z, Wang D W, Li F, Ye H J, Wei X Y, Xu Z 2013 Appl. Phys. Lett. 103 062905
[14]	Zhong W, Vanderbilt D, Rabe K 1994 Phys. Rev. Lett. 73 1861
[15]	King-Smith R 1994 Phys. Rev. B 49 5828
[16]	Zhong W, Vanderbilt D, Rabe K M 1995 Phys. Rev. B 52 6301
[17]	Bellaiche L, Vanderbilt D 2000 Phys. Rev. B 61 7877
[18]	Bellaiche L, Garcia A, Vanderbilt D 2002 Ferroelectrics 41 266
[19]	Kornev I, Bellaiche L, Janolin P, Dkhil B, Suard E 2006 Phys. Rev. Lett. 97 157601
[20]	Kornev I, Lisenkov S, Haumont R, Dkhil B, Bellaiche L 2007 Phys. Rev. Lett. 99 227602
[21]	Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A, Bellaiche L 2010 Phys. Rev. B 81 140401
[22]	Wang D W, Weerasinghe J, Bellaiche L, Hlinka J 2011 Phys. Rev. B 83 020301(R)
[23]	Wang D W, Weerasinghe J, Bellaiche L 2012 Phys. Rev. Lett. 109 067203
[24]	Wu Z Q, Huang N D, Liu Z R, Wu J, Duan W H, Gu B L, Zhang X W 2004 Phys. Rev. B 70 104108
[25]	Lisenkov S, Rahmedov D, Bellaiche L 2009 Phys. Rev. Lett. 103 047204
[26]	Wang D W, Buixaderas E, Weerasinghe J, Wang H, Bellaiche L 2011 Phys. Rev. Lett. 107 175502
[27]	Wang D W, Hlinka J, Bokov A A, Ye Z G, Ondrejkovic P, Petzelt J, Bellaiche L 2014 Nat. Commun. 5 5100
[28]	Prosandeev S, Wang D W, Ren W, Bellaiche L 2013 Adv. Funct. Mater. 23 234
[29]	Ponomareva I, Bellaiche L 2008 Phys. Rev. Lett. 101 197602
[30]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[31]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[32]	Blöchl P E 1994 Phys. Rev. B 50 17953
[33]	Garrity K F, Bennett J W, Rabe K M, Vanderbilt D 2014 Comput. Mater. Sci. 81 446
[34]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35]	Nishimatsu T, Iwamoto M, Kawazoe Y, Waghmare U V 2010 Phys. Rev. B 82 134106
[36]	Ye H J, Zhang R Z, Wang D W, Cui Y, Wei J, Wang C L, Xu Z, Qu S B, Wei X Y 2013 Int. J. Mod. Phys. B 27 1350144
[37]	Jiang Z J, Xu B, Li F, Wang D W, Jia C L 2015 Phys. Rev. B 91 014105
[38]	Cohen R E 1992 Nature 358 136
[39]	Parker W D, Rondinelli J M, Nakhmanson S M 2011 Phys. Rev. B 84 245126

施引文献

[1]	Zhong W L 2000 Ferroelectric Physics (Beijing:Science Press) p8(in Chinese)[钟维烈2000铁电体物理学(北京:科学出版社)第8页]
[2]	Jia C L, Nagarajan V, He J Q, Houben L, Zhao T, Ramesh T R, Urban K, Waser R 2007 Nat. Mater. 6 64
[3]	Jia C L, Urban K W, Alexe M, Hesse D, Vrejoiu I 2011 Science 331 1420
[4]	Uratani Y, Shishidou T, Oguchi T 2008 Jpn. J. Appl. Phys. 47 7735
[5]	Lebedev A I 2009 Phys. Solid State 51 362
[6]	Xie Y, Yin S, Hashimoto T 2009 J. Mater. Sci. 44 4834
[7]	Matar S F, Baraille I, Subramanian M A 2009 Chem. Phys. 355 43
[8]	Armiento R, Kozinsky B, Fornari M, Ceder G 2011 Phys. Rev. B 84 014103
[9]	Fix T, Sahonta S L, Garcia V, MacManus-Driscoll J L, Blamire M G 2011 Cryst. Growth Des. 11 1422
[10]	Bennett J W, Grinberg I, Davies P K, Rappe A M 2011 Phys. Rev. B 83 144112
[11]	Suzuki S, Honda A, Iwaji N, Higai S, Ando A, Takagi H, Kasatani H, Deguchi K 2012 Phys. Rev. B 86 060102(R)
[12]	Zhang R Z, Wang D W, Zhu X H, Ye H J, Wei X Y, Xu Z 2014 J. Appl. Phys. 116 174101
[13]	Zhang R Z, Wang D W, Li F, Ye H J, Wei X Y, Xu Z 2013 Appl. Phys. Lett. 103 062905
[14]	Zhong W, Vanderbilt D, Rabe K 1994 Phys. Rev. Lett. 73 1861
[15]	King-Smith R 1994 Phys. Rev. B 49 5828
[16]	Zhong W, Vanderbilt D, Rabe K M 1995 Phys. Rev. B 52 6301
[17]	Bellaiche L, Vanderbilt D 2000 Phys. Rev. B 61 7877
[18]	Bellaiche L, Garcia A, Vanderbilt D 2002 Ferroelectrics 41 266
[19]	Kornev I, Bellaiche L, Janolin P, Dkhil B, Suard E 2006 Phys. Rev. Lett. 97 157601
[20]	Kornev I, Lisenkov S, Haumont R, Dkhil B, Bellaiche L 2007 Phys. Rev. Lett. 99 227602
[21]	Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A, Bellaiche L 2010 Phys. Rev. B 81 140401
[22]	Wang D W, Weerasinghe J, Bellaiche L, Hlinka J 2011 Phys. Rev. B 83 020301(R)
[23]	Wang D W, Weerasinghe J, Bellaiche L 2012 Phys. Rev. Lett. 109 067203
[24]	Wu Z Q, Huang N D, Liu Z R, Wu J, Duan W H, Gu B L, Zhang X W 2004 Phys. Rev. B 70 104108
[25]	Lisenkov S, Rahmedov D, Bellaiche L 2009 Phys. Rev. Lett. 103 047204
[26]	Wang D W, Buixaderas E, Weerasinghe J, Wang H, Bellaiche L 2011 Phys. Rev. Lett. 107 175502
[27]	Wang D W, Hlinka J, Bokov A A, Ye Z G, Ondrejkovic P, Petzelt J, Bellaiche L 2014 Nat. Commun. 5 5100
[28]	Prosandeev S, Wang D W, Ren W, Bellaiche L 2013 Adv. Funct. Mater. 23 234
[29]	Ponomareva I, Bellaiche L 2008 Phys. Rev. Lett. 101 197602
[30]	Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[31]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[32]	Blöchl P E 1994 Phys. Rev. B 50 17953
[33]	Garrity K F, Bennett J W, Rabe K M, Vanderbilt D 2014 Comput. Mater. Sci. 81 446
[34]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35]	Nishimatsu T, Iwamoto M, Kawazoe Y, Waghmare U V 2010 Phys. Rev. B 82 134106
[36]	Ye H J, Zhang R Z, Wang D W, Cui Y, Wei J, Wang C L, Xu Z, Qu S B, Wei X Y 2013 Int. J. Mod. Phys. B 27 1350144
[37]	Jiang Z J, Xu B, Li F, Wang D W, Jia C L 2015 Phys. Rev. B 91 014105
[38]	Cohen R E 1992 Nature 358 136
[39]	Parker W D, Rondinelli J M, Nakhmanson S M 2011 Phys. Rev. B 84 245126

[1]	郑鹏飞, 柳志旭, 王超, 刘卫芳. 基团替代调控无铅有机钙钛矿铁电体的极化和压电特性的第一性原理研究. , 2024, 73(12): 126202. doi: 10.7498/aps.73.20240385
[2]	王丽敏, 段丙皇, 许献国, 李昊, 陈治军, 杨坤杰, 张硕. 基于蒙特卡罗模拟研究锆钛酸铅镧材料的中子辐照损伤. , 2022, 71(7): 076101. doi: 10.7498/aps.71.20212041
[3]	宋谢飞, 晒旭霞, 李洁, 马新茹, 伏云昌, 曾春华. 无机非铅钙钛矿Cs₃Bi₂I₉的电子和光学性质. , 2022, 71(1): 017101. doi: 10.7498/aps.71.20211599
[4]	宋谢飞, 晒旭霞, 李洁, 马新茹, 伏云昌, 曾春华. 无机非铅钙钛矿Cs3Bi2I9的电子和光学性质. , 2021, (): . doi: 10.7498/aps.70.20211599
[5]	田自宁, 欧阳晓平, 陈伟, 王雪梅, 邓宁, 刘文彪, 田言杰. 基于虚拟源原理的源边界参数蒙特卡罗反演技术. , 2019, 68(23): 232901. doi: 10.7498/aps.68.20191095
[6]	王继飞, 林东旭, 袁永波. 有机金属卤化物钙钛矿中的离子迁移现象及其研究进展. , 2019, 68(15): 158801. doi: 10.7498/aps.68.20190853
[7]	宋蕊, 冯凯, 林上金, 何曼丽, 仝亮. 钙钛矿NaFeF₃结构物性的理论研究及应力和掺杂调控. , 2019, 68(14): 147101. doi: 10.7498/aps.68.20190573
[8]	赵润, 杨浩. 多铁性钙钛矿薄膜的氧空位调控研究进展. , 2018, 67(15): 156101. doi: 10.7498/aps.67.20181028
[9]	华钰超, 董源, 曹炳阳. 硅纳米薄膜中声子弹道扩散导热的蒙特卡罗模拟. , 2013, 62(24): 244401. doi: 10.7498/aps.62.244401
[10]	兰木, 向钢, 辜刚旭, 张析. 一种晶体表面水平纳米线生长机理的蒙特卡罗模拟研究. , 2012, 61(22): 228101. doi: 10.7498/aps.61.228101
[11]	樊小辉, 赵兴宇, 王丽娜, 张丽丽, 周恒为, 张晋鲁, 黄以能. 分子串模型中空间弛豫模式的弛豫动力学的蒙特卡罗模拟. , 2011, 60(12): 126401. doi: 10.7498/aps.60.126401
[12]	赵兴宇, 王丽娜, 樊小辉, 张丽丽, 卫来, 张晋鲁, 黄以能. 玻璃化转变的分子串模型中分子串弛豫模式的计算机模拟. , 2011, 60(3): 036403. doi: 10.7498/aps.60.036403
[13]	张学军, 高攀, 柳清菊. 氮铁共掺锐钛矿相TiO2电子结构和光学性质的第一性原理研究. , 2010, 59(7): 4930-4938. doi: 10.7498/aps.59.4930
[14]	高飞, 山田亮子, 渡边光男, 刘华锋. 应用蒙特卡罗模拟进行正电子发射断层成像仪散射特性分析. , 2009, 58(5): 3584-3591. doi: 10.7498/aps.58.3584
[15]	陈珊, 吴青云, 陈志高, 许桂贵, 黄志高. ZnO1-xCx稀磁半导体的磁特性的第一性原理和蒙特卡罗研究. , 2009, 58(3): 2011-2017. doi: 10.7498/aps.58.2011
[16]	徐兰青, 李晖, 肖郑颖. 基于蒙特卡罗模拟的散射介质中后向光散射模型及分析应用. , 2008, 57(9): 6030-6035. doi: 10.7498/aps.57.6030
[17]	侯清玉, 张跃, 陈粤, 尚家香, 谷景华. 锐钛矿(TiO2)半导体的氧空位浓度对导电性能影响的第一性原理计算. , 2008, 57(1): 438-442. doi: 10.7498/aps.57.438
[18]	宋庆功, 姜恩永, 裴海林, 康建海, 郭英. 插层化合物LixTiS2中Li离子-空位二维有序结构稳定性的第一性原理研究. , 2007, 56(8): 4817-4822. doi: 10.7498/aps.56.4817
[19]	和青芳, 徐征, 刘德昂, 徐叙瑢. 蒙特卡罗方法模拟薄膜电致发光器件中碰撞离化的作用. , 2006, 55(4): 1997-2002. doi: 10.7498/aps.55.1997
[20]	王世奇, 连贵君, 熊光成. La0.7Ca0.3MnO3和CeO2混合块状样品电输运性质及使用分形迭代电阻网络模型的计算模拟. , 2005, 54(8): 3815-3821. doi: 10.7498/aps.54.3815

计量

文章访问数: 9019
PDF下载量: 537
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板