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Degradation of Bi4Ti3O12 ferroelectricity during forming gas annealing is investigated by the first-principles method based on the density functional theory(DFT) the generalized gradient approximation(GGA). We calculate the variations of total energy with the displacement of Ti along the c axis, electron density and total density of states in hydrogen-free and hydrogenated models. The results show that the electron densities of Ti-O and Bi-O exhibit significant changes between the Bi4Ti3O12 ferroelectric phases for the hydrogenated and hydrogen-free cases, and the strong hybridization between H and O is favorable to the formation of a convalent bond. The total energy of ferroelectric phase for the hydrogenated case is bigger than that of paraelectric phase because hydrogen incorporation into the lattice has a direct effect on polarization pinning by possibly forming a hydroxyl bond. This demonstrates that hydrogen introduction during forming gas annealing hinders the phase transition of the Bi4Ti3O12 from tetragonal paraelectricity to orthogonal ferroelectricity, and electrical conductivity of Bi4Ti3O12 is increased. This may be an important factor causing severe degradation of Bi4Ti3O12 ferroelectricity.
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Keywords:
- forming gas annealing /
- ferroelectric phase /
- Bi4Ti3O12 /
- first principles
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[5] Wu Y Y, Wang X H, Li L T 2010 Chin. Phys. B 19 037701
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[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
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[23] Postnikov A V, Bartkowski St, Mersch F, Neumann M, Kurmaev E Z, Cherkashenko V M, Nemnonov S N, Galakhov V R 1995 Phys. Rev. B 52 11805
[24] Cohen R E 1992 Nature 358 136
[25] Shimakawa Y, Kubo Y, Tauchi Y, Asano H, Kamiyama T, Izumi F, Hiroi Z 2001 Appl. Phys. Lett. 79 2791
[26] Zhao Q X, Geng B, Wang S B, Bian F, Guan L, Liu B T, 2009 Acta Phys. Chim. Sin. 25 183 (in Chinese)[赵庆勋、耿 波、王书彪、关 丽、刘保亭 2009 物理化学学报 25 183]
[27] Brown I D, Altermatt D 1985 Acta Crystallogr. B 41 244
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[1] Jia C H, Chen Y H, Zhang W F 2009 J. Appl. Phys. 105 113108
[2] Scott J F 2007 Science 315 954
[3] Xu G C, Pan L, Guan Q F, Zou G T 2006 Acta Phys. Sin. 55 3080 (in Chinese) [徐国成、潘 玲、关庆丰、邹广田 2006 物理学报 55 3080]
[4] Li J J, Yu J, Li J, Yang W M, Wu Y Y, Wang Y B 2009 Acta Phys. Sin. 58 1246 (in Chinese) [李建军、于 军、李 佳、 杨卫明、吴云翼、王耘波2009 物理学报 58 1246] 〖5] Sun J B, Sun H, Wang W, Cai H, Chen X B 2009 Chin. Phys. B 18 4511
[5] Wu Y Y, Wang X H, Li L T 2010 Chin. Phys. B 19 037701
[6] Park C H, Chadi D J 2000 Phys. Rev. Lett. 84 4717
[7] Lee J K, Park Y, Chung I 2002 J. Appl. Phys. 92 2724
[8] Chon U, Kim K B, Jang H M 2001 Appl. Phys. Lett. 79 2450
[9] Aggarwal S, Perusse S R, Tipton C W, Ramesh R, Drew H D, Venkatesan T, Romero D B, Podobedov V B, Weber A 1998 Appl. Phys. Lett. 73 1973
[10] Aggarwal S, Perusse S R, Nagaraj B, Ramesh R 1999 Appl. Phys. Lett. 74 3023
[11] Aurivillius B 1949 Ark. Kemi. 1 499
[12] Chu M W, Ganne M, Caldes M T, Gautier E, Brohan L 2003 Phys. Rev. B 68 014102
[13] Subbarao E C 1961 Phys. Rev. 122 804
[14] Park B H, Hyun S J, Bu S D, Noh T W, Lee J, Kim H D, Kim T H, Jo W 1999 Appl. Phys. Lett. 74 1907
[15] Park B H, Kang B S, Bu S D, Noh T W, Lee J, Jo W 1999 Nature 401 682
[16] Jovalekic C, Pavlovic M, Osmokrovic P, Atanasoska Lj 1998 Appl. Phys. Lett. 72 1051
[17] Seo S, Yoon J G, Kim J D, Song T K, Kang B S, Noh T W, Lee Y K, Kim Ch J, Lee I S, Lee J K, Park Y S 2002 Appl. Phys. Lett. 81 1857
[18] 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
[19] Guan L, Li Q, Zhao Q X, Guo J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624 (in Chinese) [关 丽、李 强、赵庆勋、郭建新、周 阳、金利涛、耿 波、刘保亭 2009 物理学报 58 5624]
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[22] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[23] Postnikov A V, Bartkowski St, Mersch F, Neumann M, Kurmaev E Z, Cherkashenko V M, Nemnonov S N, Galakhov V R 1995 Phys. Rev. B 52 11805
[24] Cohen R E 1992 Nature 358 136
[25] Shimakawa Y, Kubo Y, Tauchi Y, Asano H, Kamiyama T, Izumi F, Hiroi Z 2001 Appl. Phys. Lett. 79 2791
[26] Zhao Q X, Geng B, Wang S B, Bian F, Guan L, Liu B T, 2009 Acta Phys. Chim. Sin. 25 183 (in Chinese)[赵庆勋、耿 波、王书彪、关 丽、刘保亭 2009 物理化学学报 25 183]
[27] Brown I D, Altermatt D 1985 Acta Crystallogr. B 41 244
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