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Ba0.5Sr0.5TiO3有序构型的第一性原理研究

何建平 吕文中 汪小红

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Ba0.5Sr0.5TiO3有序构型的第一性原理研究

何建平, 吕文中, 汪小红

First-principles study of ordered structures in Ba0.5Sr0.5TiO3

He Jian-Ping, Lü Wen-Zhong, Wang Xiao-Hong
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  • 采用第一性原理计算了Ba0.5Sr0.5TiO3三种有序构型的晶格结构和对应的电子结构,晶格结构的详细分析结果表明BST{100}有序构型为四方相,Ti-O八面体中Ti原子和Ba-Sr平面上的O原子沿[100]方向分别偏心位移0.040 Å和0.065 Å,八面体畸变导致反平行自发极化出现,构型处于反铁电态. BST{110}构型也是四方相,并且(110)和(1 关键词:
  • 钛酸锶钡 / 
  • 第一性原理 / 
  • 有序结构 / 
  • 铁电性 

Abstract

The lattice structures and the electronic structures of different ordered structures in Ba0.5Sr0.5TiO3 are calculated by the first-principles method. The results of geometry structures and overlap populations reveal that the BST{100} ordered structure is tetragonal. The O atoms in Ti-O octahedron parallel to Ba plane and Sr plane are shifted ward Sr plane by 0.065 Å. And the Ti atom in Ti-O octahedron has a off-center displacement of 0.040 Å. The off-center displacements of O atoms and Ti atoms result in the distortion of Ti-O octahedron, and the occurrence of antiparallel spontaneous polarization. Therefore the BST{100} ordered structure is in antiferroelectric phase. The O atoms in BST{110} ordered structure also have a off-center displacement of 0.029 Å, while the Ti atom in Ti-O octahedron is still in-center. This tetragonal structure is in paraelectric phase. The BST{111} ordered structure is in cubic paraelectric phase. The calculated density of states shows that the hybridization between Ti 3d and O 2p plays a primary role in the generation of ferroelectricity. The results of the present work imply that the local order of A site can significantly influences the structural phase transition of disordered BST solid solution.
  • 基金项目: 国防基础科研重大项目(批准号:A1420080168)资助的课题.

参考文献

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[6]

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[7]

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Padilla J, Vanderbilt D 1997 Phys. Rev. B 56 1625

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Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417

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[14]

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[15]

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[16]

de Lazaro S R, de Lucena P R, Sambrano J R, Pizani P S, Beltran A, Varela J A, Longo E 2007 Phys. Rev. B 75 144111

[17]

Choudhury N, Wu Z G, Walter E J, Cohen R E 2005 Phys. Rev. B 71 125134

[18]

Xue W D, Li Y R, Yang C 2005 Chin. J Chem. Phys. 18 179 (in Chinese) [薛卫东、李言荣、杨 春 2005 化学物理学报 18 179]

[19]

Wang Y X 2005 Solid State Commun. 135 290

[20]

Kong X L, Hou Q Y, Su X Y, Qi Y H, Zhi X F 2009 Acta Phys. Sin. 58 4128 (in Chinese) [孔祥兰、侯芹英、苏希玉、齐延华、支晓芬 2009 物理学报 58 4128]

[21]

Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

[22]

Vanderbilt D 1990 Phys. Rev. B 41 7892

[23]

Perdew J P, Yue W 1986 Phys. Rev. B 33 8800

[24]

Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

[25]

Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

[26]

Kuo S Y, Liao W Y, Hsieh W F 2001 Phys. Rev. B 64 224103

[27]

Terai K, Lippmaa M, Ahmet P, Chikyow T, Fujii T, Koinuma H, Kawasaki M 2002 Appl. Phys. Lett. 80 4437

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Evarestov R A, Tupitsyn I I, Bandura A V, Alexandrov V E 2006 Int. J. Quantum Chem. 106 2191

施引文献

  • [1]

    Sengupta L C, Ngo E, Stowell S, Lancto R, Drach W C, Koscica T E, Babbitt R W 1994 Ferroelectrics 153 359

    [2]

    Wang X H, Lu W Z, Liu J, Zhou Y L, Zhou D X 2006 J. Eur. Ceram. Soc. 26 1981

    [3]

    Ioachim A, Toacsan M I, Banciu M G, Nedelcu L, Vasiliu F, Alexandru H V, Berbecaru C, Stoica G 2007 Prog. Solid State Chem. 35 513

    [4]

    Chou X J, Zhai J W, Yao X 2007 Appl. Phys. Lett. 91 122908

    [5]

    Nenasheva E A, Kartenko N F, Gaidamaka I M, Trubitsyna O N, Redozubov S S, Dedyk A I, Kanareykin A D 2010 J. Eur. Ceram. Soc. 30 395

    [6]

    Cohen R E 1992 Nature 358 136

    [7]

    Cohen R E, Krakauer H 1992 Ferroelectrics 136 65

    [8]

    Padilla J, Vanderbilt D 1997 Phys. Rev. B 56 1625

    [9]

    Heifets E, Eglitis R I, Kotomin E A, Maier J, Borstel G 2001 Phys. Rev. B 64 235417

    [10]

    Sepliarsky M, Asthagiri A, Phillpot S R, Stachiotti M G, Migoni R L 2005 Curr. Opin. Solid State Mater. Sci. 9 107

    [11]

    Xue W D, Chen Z Y, Yang C, Li Y R 2005 Acta Phys. Sin. 54 857 (in Chinese) [薛卫东、陈召勇、杨 春、李言荣 2005 物理学报 54 857]

    [12]

    Liu B N, Ma Y, Zhou Y C 2010 Acta Phys. Sin. 59 3377 (in Chinese) [刘柏年、马 颖、周益春 2010 物理学报 59 3377]

    [13]

    Zhang C, Wang C L, Li J C, Yang K, Zhang Y F, Wu Q Z 2008 Chin. Phys. B 17 274

    [14]

    Zhang Z Y, Yun J N, Zhang F C 2007 Chin. Phys. 16 2791

    [15]

    Yun J N, Zhang Z Y, Yan J F, Deng Z H 2010 Chin. Phys. B 19 017101

    [16]

    de Lazaro S R, de Lucena P R, Sambrano J R, Pizani P S, Beltran A, Varela J A, Longo E 2007 Phys. Rev. B 75 144111

    [17]

    Choudhury N, Wu Z G, Walter E J, Cohen R E 2005 Phys. Rev. B 71 125134

    [18]

    Xue W D, Li Y R, Yang C 2005 Chin. J Chem. Phys. 18 179 (in Chinese) [薛卫东、李言荣、杨 春 2005 化学物理学报 18 179]

    [19]

    Wang Y X 2005 Solid State Commun. 135 290

    [20]

    Kong X L, Hou Q Y, Su X Y, Qi Y H, Zhi X F 2009 Acta Phys. Sin. 58 4128 (in Chinese) [孔祥兰、侯芹英、苏希玉、齐延华、支晓芬 2009 物理学报 58 4128]

    [21]

    Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

    [22]

    Vanderbilt D 1990 Phys. Rev. B 41 7892

    [23]

    Perdew J P, Yue W 1986 Phys. Rev. B 33 8800

    [24]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [25]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [26]

    Kuo S Y, Liao W Y, Hsieh W F 2001 Phys. Rev. B 64 224103

    [27]

    Terai K, Lippmaa M, Ahmet P, Chikyow T, Fujii T, Koinuma H, Kawasaki M 2002 Appl. Phys. Lett. 80 4437

    [28]

    Evarestov R A, Tupitsyn I I, Bandura A V, Alexandrov V E 2006 Int. J. Quantum Chem. 106 2191

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