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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

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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

Ferroelectric phase transition of perovskite SnTiO3 based on the first principles

Ye Hong-Jun, Wang Da-Wei, Jiang Zhi-Jun, Cheng Sheng, Wei Xiao-Yong
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  • 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.
    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.
      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.
      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).
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    Suzuki S, Honda A, Iwaji N, Higai S, Ando A, Takagi H, Kasatani H, Deguchi K 2012 Phys. Rev. B 86 060102(R)

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    Zhong W, Vanderbilt D, Rabe K 1994 Phys. Rev. Lett. 73 1861

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    Zhong W, Vanderbilt D, Rabe K M 1995 Phys. Rev. B 52 6301

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    Bellaiche L, Garcia A, Vanderbilt D 2002 Ferroelectrics 41 266

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    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

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    Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A, Bellaiche L 2010 Phys. Rev. B 81 140401

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    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

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    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

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    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

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    Parker W D, Rondinelli J M, Nakhmanson S M 2011 Phys. Rev. B 84 245126

  • [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

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出版历程
  • 收稿日期:  2016-07-09
  • 修回日期:  2016-09-11
  • 刊出日期:  2016-12-05

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