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钛酸钡的光学性质及其体积效应

孙智征 荀威 张加永 刘传洋 仲嘉霖 吴银忠

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钛酸钡的光学性质及其体积效应

孙智征, 荀威, 张加永, 刘传洋, 仲嘉霖, 吴银忠

Optical properties of BaTiO3 and its volume effects

Sun Zhi-Zheng, Xun Wei, Zhang Jia-Yong, Liu Chuan-Yang, Zhong Jia-Lin, Wu Yin-Zhong
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  • 钛酸钡(BaTiO3, BTO)是铁电物理学和材料学领域具有代表性的研究对象. 本文基于准粒子相互作用的GW方法研究BTO材料的光学性质, 并研究了等应变情况下的体积效应. 第一性计算结果表明, 考虑了激子效应的GW (格林函数(G)-库仑势(W))方法得到的激发态性质更接近实验结果. 引入等应变调控, 发现体积膨胀会导致光学吸收峰红移, 体积压缩则光学吸收峰蓝移. 同时, 探究了体积变化对BTO块材的自发极化和电子结构的影响, 发现体积膨胀会使钛原子的d轨道和氧原子的p轨道杂化更显著, 进一步导致材料自发极化的增大, 而体积压缩对自发极化和dp杂化的影响正好相反. 通过比较研究, 还发现等应变的体积效应对极化的影响不如等应力体积效应明显.
    BaTiO3 (BTO) is a typical studying object both in ferroelectrics and in material science. By the GW method, optical property of BTO is investigated, and its volume effect under the case of iso-strain is also studied. It is found that the results of excited states are closer to the experimental results with the consideration of electron-hole interaction in the framework of GW method. Considering the volume effect, we obtain that the red shift of the peaks of optical absorption occurs under the expansion of volume, and the blue shift appears when the BTO is compressed. At the same time, the polarization and the hybridization between d orbital of Ti atom and p orbital of O atom are enhanced for the case of volume expansion, however, things will be opposite under the compression of volume. Furthermore, the volume effect in the iso-strain case is less dramatic than in the iso-stress case.
      通信作者: 吴银忠, yzwu@usts.edu.cn
    • 基金项目: 国家自然科学基金(批准号: 11274054)、江苏省十三五重点学科项目(批准号: 20168765)和苏州市低维光电材料与器件重点实验室(批准号: SZS201611)资助的课题.
      Corresponding author: Wu Yin-Zhong, yzwu@usts.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 11274054), the Jiangsu Key Disciplines of the Thirteenth Five-Year Plan, China(Grant No. 20168765), and the Suzhou Key Laboratory for Low Dimensional Optoelectronic Materials and Devices, China (Grant No. SZS201611).
    [1]

    钟维烈 1998 铁电体物理学(北京: 科学出版社)

    Zhong W L 1998 Ferroelectric Physics (Beijing: Science Press) (in Chinese)

    [2]

    Cohen R E 1992 Nature 358 136Google Scholar

    [3]

    Ma C, Jin K J, Ge C, Yang G Z 2018 Phys. Rev. B 97 115103Google Scholar

    [4]

    Zhuravlev M Y, Sabirianov R F, Jaswal S S, Tsymbal E Y 2005 Phys. Rev. Lett. 94 246802Google Scholar

    [5]

    Yu Z L, Ma Q R, Zhao Y Q, Liu B, Cai M Q 2018 J. Phys. Chem. C 122 9275

    [6]

    Khenata R, Sahnoun M, Baltache H, Rerat M, Rashek A H, Illes N, Bouhafs B 2005 Solid State Commun. 136 120Google Scholar

    [7]

    Hosseini S M, Movlarooy T, Kompany A 2005 Euro. Phys. J B 46 463Google Scholar

    [8]

    Gupta G, Nautiyal T, Auluck S 2004 Phys. Rev. B 69 052101

    [9]

    Saha S, Sinha T P, Mookerjee A 2000 Phys. Rev. B 62 8828Google Scholar

    [10]

    Liu Q J, Zhang N C, Liu F S, Wang H Y, Liu Z T 2013 Opt. Mater. 35 2629Google Scholar

    [11]

    Wemple S H 1970 Phys. Rev. B 2 2679Google Scholar

    [12]

    Piskunov S, Heifets E, Eglitis R I, Borstel G 2004 Comp. Mater. Sci. 29 165Google Scholar

    [13]

    Hybertsen M S, Louie S G 1986 Phy. Rev. B 34 5390Google Scholar

    [14]

    Rohlfing M, Louie S G 2000 Phy. Rev. B 62 4927

    [15]

    Deslippe J, Samsonidze, Strubbe D A, Jain M, Cohen M L, Louie S G 2012 Comp. Mater. Sci. 183 1269

    [16]

    Sanna S, Thierfelder C, Wippermann S, Sinha T P, Schmidt W G 2011 Phys. Rev. B 83 054112Google Scholar

    [17]

    Kornev I A, Bellaiche L, Bouvier P, Janolin P E, Dkhil B, Kreisel J 2005 Phys. Rev. Lett. 95 196804Google Scholar

    [18]

    Moriwake H, Koyama Y, Matsunaga K, Hirayama T, Tanaka I 2008 J Phys.: Condens. Mat. 20 345207Google Scholar

    [19]

    Wang X X, Wang C L 2003 Chin. J. Chem. 21 1130

    [20]

    Nguyen M D, Dekkers M, Houwman E, Steenwelle R, Wan X, Roelofs A, Schmitz-Kempen T, Rijnders G 2011 Appl. Phys. Lett. 99 252904Google Scholar

    [21]

    Wen Z, Qiu X B, Li C, Zheng C Y, Ge X Y, Li A D, Wu D 2014 Appl. Phys. Lett. 104 042907Google Scholar

    [22]

    Li W, Weng G J 2001 J. Appl. Phys. 90 2484Google Scholar

    [23]

    Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M, Vanderbilt D 2004 Phys. Rev. B 69 212101Google Scholar

    [24]

    Zhao R, Li W W, Lee J H, Choi E M, Liang Y, Zhang W, Tang R J, Wang H Y, Jia Q X, MacManus-Driscoll J L, Yang H 2014 Adv. Funct. Mater. 24 5240Google Scholar

    [25]

    Van Helvoort A T J, Da H L, Soleim B G, Holmestad R, Tybell T 2005 Appl. Phys. Lett. 86 092907Google Scholar

    [26]

    Chen A, Hu J M, Lu P, Yang T N, Zhang W R, Li L G, Ahmed T, Enriquez E, Weigand W, Su Q, Wang H Y, Zhu J Y, MacManus-Driscoll J L, Chen L Q, Yarotski D, Jia Q X 2016 Sci. Adv. 2 e1600245Google Scholar

    [27]

    Kohn W, Sham L J 1965 Phys. Rev. 140 A1133Google Scholar

    [28]

    Perdew J P, Yue W 1986 Phys. Rev. B 33 8820

    [29]

    Gao S Y, Yang L 2017 Phys. Rev. B 96 155410Google Scholar

    [30]

    Ehrenreich H, Cohen M H 1959 Phys. Rev. 115 1786

    [31]

    Bilc D I, Orlando R, Shaltaf R, Rignanese G M, Íñiguez J, Ghosez P 2008 Phys. Rev. B 77 165107Google Scholar

    [32]

    Wang F G, Grinberg I, Rappe A M 2014 Appl. Phys. Lett. 104 152903Google Scholar

    [33]

    Dong H F, Wu Z G, Wang S Y, Duan W H, Li J B 2013 Appl. Phys. Lett. 102 072905Google Scholar

    [34]

    Chernova E, Pacherova O, Chvostova D, Dejneka A, Kocourek T, Jelinek M, Tyunina M 2015 Appl. Phys. Lett. 106 192903Google Scholar

  • 图 1  BTO块材自发极化随体积的变化曲线

    Fig. 1.  Spontaneous polarization of bulk BTO versus its volume

    图 2  体积变化对Ti原子d轨道分波态密度的影响

    Fig. 2.  Projected DOS of ${\rm d}_{xy}$ and ${\rm d}_{xz}$ of Ti atom for different volume

    图 3  体积改变对BTO能带的影响

    Fig. 3.  Energy bands of BTO for selected volumes.

    图 4  不同体积BTO的介电常数虚部谱($\epsilon_2^{\bot}$为垂直于极化方向即xy平面内的介电常数虚部, $\epsilon_2^{^{_{/\!/}}}$z方向的介电常数虚部)

    Fig. 4.  Spectrum of imagine part of dielectric constant for selected BTO volumes, where $\epsilon_2^{\bot}$ corresponds the direction perpendicular to the polarization, and $\epsilon_2^{^{_{/\!/}}}$ stands for the direction parallel to the polarization

    图 5  不同体积下BTO块材的光学吸收谱($\alpha^{\bot}$为垂直于极化方向即xy平面内的光学吸收系数, $\alpha^{^{_{/\!/}}}$z方向的吸收系数)

    Fig. 5.  Spectrum of optical absorption of BTO for selected volumes, where $\alpha^{\bot}$ corresponds the direction perpendicular to the polarization, and $\alpha^{^{_{/\!/}}}$ stands for the direction parallel to the polarization

    表 1  不同体积下计算得到的BTO块材的能隙(单位:eV)

    Table 1.  Energy gaps (in eV) for selected BTO volumes and different theoretical method

    方法 V = 0.9V0 V = V0 V = 1.1V0
    PBE 1.89 1.76, 1.71[16] 1.66
    HSE 3.42 3.25, 3.12[32] 3.10
    GW 3.65 3.54, 3.90[16] 3.41
    实验 3.4[11]
    下载: 导出CSV
  • [1]

    钟维烈 1998 铁电体物理学(北京: 科学出版社)

    Zhong W L 1998 Ferroelectric Physics (Beijing: Science Press) (in Chinese)

    [2]

    Cohen R E 1992 Nature 358 136Google Scholar

    [3]

    Ma C, Jin K J, Ge C, Yang G Z 2018 Phys. Rev. B 97 115103Google Scholar

    [4]

    Zhuravlev M Y, Sabirianov R F, Jaswal S S, Tsymbal E Y 2005 Phys. Rev. Lett. 94 246802Google Scholar

    [5]

    Yu Z L, Ma Q R, Zhao Y Q, Liu B, Cai M Q 2018 J. Phys. Chem. C 122 9275

    [6]

    Khenata R, Sahnoun M, Baltache H, Rerat M, Rashek A H, Illes N, Bouhafs B 2005 Solid State Commun. 136 120Google Scholar

    [7]

    Hosseini S M, Movlarooy T, Kompany A 2005 Euro. Phys. J B 46 463Google Scholar

    [8]

    Gupta G, Nautiyal T, Auluck S 2004 Phys. Rev. B 69 052101

    [9]

    Saha S, Sinha T P, Mookerjee A 2000 Phys. Rev. B 62 8828Google Scholar

    [10]

    Liu Q J, Zhang N C, Liu F S, Wang H Y, Liu Z T 2013 Opt. Mater. 35 2629Google Scholar

    [11]

    Wemple S H 1970 Phys. Rev. B 2 2679Google Scholar

    [12]

    Piskunov S, Heifets E, Eglitis R I, Borstel G 2004 Comp. Mater. Sci. 29 165Google Scholar

    [13]

    Hybertsen M S, Louie S G 1986 Phy. Rev. B 34 5390Google Scholar

    [14]

    Rohlfing M, Louie S G 2000 Phy. Rev. B 62 4927

    [15]

    Deslippe J, Samsonidze, Strubbe D A, Jain M, Cohen M L, Louie S G 2012 Comp. Mater. Sci. 183 1269

    [16]

    Sanna S, Thierfelder C, Wippermann S, Sinha T P, Schmidt W G 2011 Phys. Rev. B 83 054112Google Scholar

    [17]

    Kornev I A, Bellaiche L, Bouvier P, Janolin P E, Dkhil B, Kreisel J 2005 Phys. Rev. Lett. 95 196804Google Scholar

    [18]

    Moriwake H, Koyama Y, Matsunaga K, Hirayama T, Tanaka I 2008 J Phys.: Condens. Mat. 20 345207Google Scholar

    [19]

    Wang X X, Wang C L 2003 Chin. J. Chem. 21 1130

    [20]

    Nguyen M D, Dekkers M, Houwman E, Steenwelle R, Wan X, Roelofs A, Schmitz-Kempen T, Rijnders G 2011 Appl. Phys. Lett. 99 252904Google Scholar

    [21]

    Wen Z, Qiu X B, Li C, Zheng C Y, Ge X Y, Li A D, Wu D 2014 Appl. Phys. Lett. 104 042907Google Scholar

    [22]

    Li W, Weng G J 2001 J. Appl. Phys. 90 2484Google Scholar

    [23]

    Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M, Vanderbilt D 2004 Phys. Rev. B 69 212101Google Scholar

    [24]

    Zhao R, Li W W, Lee J H, Choi E M, Liang Y, Zhang W, Tang R J, Wang H Y, Jia Q X, MacManus-Driscoll J L, Yang H 2014 Adv. Funct. Mater. 24 5240Google Scholar

    [25]

    Van Helvoort A T J, Da H L, Soleim B G, Holmestad R, Tybell T 2005 Appl. Phys. Lett. 86 092907Google Scholar

    [26]

    Chen A, Hu J M, Lu P, Yang T N, Zhang W R, Li L G, Ahmed T, Enriquez E, Weigand W, Su Q, Wang H Y, Zhu J Y, MacManus-Driscoll J L, Chen L Q, Yarotski D, Jia Q X 2016 Sci. Adv. 2 e1600245Google Scholar

    [27]

    Kohn W, Sham L J 1965 Phys. Rev. 140 A1133Google Scholar

    [28]

    Perdew J P, Yue W 1986 Phys. Rev. B 33 8820

    [29]

    Gao S Y, Yang L 2017 Phys. Rev. B 96 155410Google Scholar

    [30]

    Ehrenreich H, Cohen M H 1959 Phys. Rev. 115 1786

    [31]

    Bilc D I, Orlando R, Shaltaf R, Rignanese G M, Íñiguez J, Ghosez P 2008 Phys. Rev. B 77 165107Google Scholar

    [32]

    Wang F G, Grinberg I, Rappe A M 2014 Appl. Phys. Lett. 104 152903Google Scholar

    [33]

    Dong H F, Wu Z G, Wang S Y, Duan W H, Li J B 2013 Appl. Phys. Lett. 102 072905Google Scholar

    [34]

    Chernova E, Pacherova O, Chvostova D, Dejneka A, Kocourek T, Jelinek M, Tyunina M 2015 Appl. Phys. Lett. 106 192903Google Scholar

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出版历程
  • 收稿日期:  2018-11-24
  • 修回日期:  2019-02-04
  • 上网日期:  2019-03-23
  • 刊出日期:  2019-04-20

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