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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.
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Keywords:
- barium strontium titanate /
- first-principles /
- ordered structures /
- ferroelectricity
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[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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[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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