Ba0.5Sr0.5TiO3有序构型的第一性原理研究

何建平; 吕文中; 汪小红

doi:10.7498/aps.60.097102

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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

引用本文:

Citation:

Ba0.5Sr0.5TiO3有序构型的第一性原理研究

何建平, 吕文中, 汪小红

, 2011, 60(9): 097102.

doi: 10.7498/aps.60.097102

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

He Jian-Ping, Lü Wen-Zhong, Wang Xiao-Hong

Acta Phys. Sin., 2011, 60(9): 097102.

doi: 10.7498/aps.60.097102

摘要

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.

Keywords:

作者及机构信息

1.
华中科技大学电子科学与技术系,电子信息功能材料教育部重点实验室(B类),武汉 430074

基金项目: 国防基础科研重大项目(批准号:A1420080168)资助的课题.

Authors and contacts

1.
Department of Electronic Science and Technology, Huazhong University of Science and Technology, Key Laboratory of Functional Materials for Electronic Information (B) (Huazhong University of Science and Technology), Ministry of Education, Wuhan 430074, China

参考文献

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[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 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 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 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 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

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 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 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 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 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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