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Using the first-principles method based on density functional theory, we investigate the structural properties of seven different phases of BiFeO3 including R3c, R3m, P4mm, Cm, Pm3 m, R3 m and R3 c and structural transition. The results show that the ground state has the R3c phase, and that phase transitions can occur among these phases, which may be characterized by two types of structural transitions. One is the relative displacement between octahedral FeO6 and Bi3+, and the other is the rotation of octahedral FeO6 along the [111] axis. Furthermore, the BiFeO3 film is found to be able to change from R3c phase to P4mm phase, owing to the substrate effect.
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Keywords:
- BiFeO3 /
- structural transition /
- first-principles calculations
[1] Ohno H 1998 Science 281 951
[2] Wolf S A, Awschalom D D, Buhrman R A, Daughton J M, Molnar S V, Roukes M L, Chtchelkanova A Y, Treger D M 2001 Science 294 1488
[3] Fiebig M 2005 J. Phys. D 38 R123
[4] Yu Z, Li X, Long X, Cheng X W, Wang J Y, Liu Y, Cao M S, Wang F C 2008 Acta Phys. Sin. 57 4539 (in Chinese) [于 宙、李 祥、龙 雪、程兴旺、王晶云、刘 颖、曹茂盛、王富耻 2008 57 4539]
[5] Schmid H 1994 Ferroelectrics 162 317
[6] Wang J, Neaton J B, Zheng H, Nagarajan V, Ohale S B, Liu B, Viehland D, Vaithyanathan V, Schlom D G, Waghmare U V, Spaldin N A, Rabe K M, Ramesh R 2003 Science 299 1719
[7] Sun Y, Huang Z F, Fan H G, Ming X, Wang C Z, Chen G 2009 Acta Phys. Sin. 58 193 (in Chinese) [孙 源、黄祖飞、范厚刚、明 星、王春忠、陈 岗 2009 58 193]
[8] Sosnowska I, Neumaier T P, Steichele E 1982 J. Phys. C 15 4835
[9] Duan C G 2009 Prog. Phys. 29 215 (in Chinese) [段纯刚 2009 物理学进展 29 215]
[10] Kubel F, Schmid H 1990 Acta Crystallogr. Sect. B 46 698
[11] Filippetti A, Hill N A 2001 J. Magn. Magn. Mater. 236 176
[12] Selbach S M, Tybell T, Einarsrud M A, Grande T 2008 Adv. Mater. 20 3692
[13] Arnold D C, Knight K S, Morrison F D, Lightfoot P 2009 Phys. Rev. Lett. 102 027602
[14] Ederer C, Spaldin N A 2005 Phys. Rev. B 71 060401
[15] Ricinschi D, Yun K Y, Okuyama M 2006 J. Phys.: Condens. Matter 18 L97
[16] Xu G Y, Hiraka H, Shirane G, Li J F, Wang J L, Viehland D 2005 Appl. Phys. Lett. 86 182905
[17] Ravindran P, Vidya R, Kjekshus A, Fjellvag H, Eriksson O 2006 Phys. Rev. B 74 224412
[18] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[19] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505
[22] Murnaghan F D 1944 Proc. Natl. Acad. Sci. U. S. A. 30 244
[23] Cohen R E, Krakauer H 1990 Ferroelectrics 111 57
[24] Cohen R E, Krakauer H 1992 Ferroelectrics 136 65
[25] Hatt A J, Spaldin N A, Ederer C 2010 Phys. Rev. B 81 054109
[26] Bea H, Bibes M, Sirena M, Herranz G, Bouzehouane K, Jacquet E 2006 Appl. Phys. Lett. 88 062502
[27] Noheda B, Gonzalo J A, Cross L E, Guo R, Park S E, Cox D E, Shirane G 2000 Phys. Rev. B 61 8687
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[1] Ohno H 1998 Science 281 951
[2] Wolf S A, Awschalom D D, Buhrman R A, Daughton J M, Molnar S V, Roukes M L, Chtchelkanova A Y, Treger D M 2001 Science 294 1488
[3] Fiebig M 2005 J. Phys. D 38 R123
[4] Yu Z, Li X, Long X, Cheng X W, Wang J Y, Liu Y, Cao M S, Wang F C 2008 Acta Phys. Sin. 57 4539 (in Chinese) [于 宙、李 祥、龙 雪、程兴旺、王晶云、刘 颖、曹茂盛、王富耻 2008 57 4539]
[5] Schmid H 1994 Ferroelectrics 162 317
[6] Wang J, Neaton J B, Zheng H, Nagarajan V, Ohale S B, Liu B, Viehland D, Vaithyanathan V, Schlom D G, Waghmare U V, Spaldin N A, Rabe K M, Ramesh R 2003 Science 299 1719
[7] Sun Y, Huang Z F, Fan H G, Ming X, Wang C Z, Chen G 2009 Acta Phys. Sin. 58 193 (in Chinese) [孙 源、黄祖飞、范厚刚、明 星、王春忠、陈 岗 2009 58 193]
[8] Sosnowska I, Neumaier T P, Steichele E 1982 J. Phys. C 15 4835
[9] Duan C G 2009 Prog. Phys. 29 215 (in Chinese) [段纯刚 2009 物理学进展 29 215]
[10] Kubel F, Schmid H 1990 Acta Crystallogr. Sect. B 46 698
[11] Filippetti A, Hill N A 2001 J. Magn. Magn. Mater. 236 176
[12] Selbach S M, Tybell T, Einarsrud M A, Grande T 2008 Adv. Mater. 20 3692
[13] Arnold D C, Knight K S, Morrison F D, Lightfoot P 2009 Phys. Rev. Lett. 102 027602
[14] Ederer C, Spaldin N A 2005 Phys. Rev. B 71 060401
[15] Ricinschi D, Yun K Y, Okuyama M 2006 J. Phys.: Condens. Matter 18 L97
[16] Xu G Y, Hiraka H, Shirane G, Li J F, Wang J L, Viehland D 2005 Appl. Phys. Lett. 86 182905
[17] Ravindran P, Vidya R, Kjekshus A, Fjellvag H, Eriksson O 2006 Phys. Rev. B 74 224412
[18] Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[19] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[20] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[21] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J, Sutton A P 1998 Phys. Rev. B 57 1505
[22] Murnaghan F D 1944 Proc. Natl. Acad. Sci. U. S. A. 30 244
[23] Cohen R E, Krakauer H 1990 Ferroelectrics 111 57
[24] Cohen R E, Krakauer H 1992 Ferroelectrics 136 65
[25] Hatt A J, Spaldin N A, Ederer C 2010 Phys. Rev. B 81 054109
[26] Bea H, Bibes M, Sirena M, Herranz G, Bouzehouane K, Jacquet E 2006 Appl. Phys. Lett. 88 062502
[27] Noheda B, Gonzalo J A, Cross L E, Guo R, Park S E, Cox D E, Shirane G 2000 Phys. Rev. B 61 8687
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