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Due to their spontaneous polarizations, ferroelectric materials have excellent dielectric, piezoelectric, pyroelectric properties, which enable them to be employed in many applications, such as capacitors, filters, sensors, detectors, and transducers, etc. In this paper, we use a first-principles-based effective Hamiltonian method to investigate perovskite SnTiO3, obtain essential coefficients for the effective Hamiltonian via ab initio computations, which are used in subsequent Monte-Carlo simulations to predict the phase transition temperature of SnTiO3, and different structural phases involved in such phase transition.
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Keywords:
- effective Hamiltonian /
- ab initio /
- perovskite /
- Monte-Carlo
[1] Zhong W L 2000 Ferroelectric Physics (Beijing:Science Press) p8(in Chinese)[钟维烈2000铁电体物理学(北京:科学出版社)第8页]
[2] Jia C L, Nagarajan V, He J Q, Houben L, Zhao T, Ramesh T R, Urban K, Waser R 2007 Nat. Mater. 6 64
[3] Jia C L, Urban K W, Alexe M, Hesse D, Vrejoiu I 2011 Science 331 1420
[4] Uratani Y, Shishidou T, Oguchi T 2008 Jpn. J. Appl. Phys. 47 7735
[5] Lebedev A I 2009 Phys. Solid State 51 362
[6] Xie Y, Yin S, Hashimoto T 2009 J. Mater. Sci. 44 4834
[7] Matar S F, Baraille I, Subramanian M A 2009 Chem. Phys. 355 43
[8] Armiento R, Kozinsky B, Fornari M, Ceder G 2011 Phys. Rev. B 84 014103
[9] Fix T, Sahonta S L, Garcia V, MacManus-Driscoll J L, Blamire M G 2011 Cryst. Growth Des. 11 1422
[10] Bennett J W, Grinberg I, Davies P K, Rappe A M 2011 Phys. Rev. B 83 144112
[11] Suzuki S, Honda A, Iwaji N, Higai S, Ando A, Takagi H, Kasatani H, Deguchi K 2012 Phys. Rev. B 86 060102(R)
[12] Zhang R Z, Wang D W, Zhu X H, Ye H J, Wei X Y, Xu Z 2014 J. Appl. Phys. 116 174101
[13] Zhang R Z, Wang D W, Li F, Ye H J, Wei X Y, Xu Z 2013 Appl. Phys. Lett. 103 062905
[14] Zhong W, Vanderbilt D, Rabe K 1994 Phys. Rev. Lett. 73 1861
[15] King-Smith R 1994 Phys. Rev. B 49 5828
[16] Zhong W, Vanderbilt D, Rabe K M 1995 Phys. Rev. B 52 6301
[17] Bellaiche L, Vanderbilt D 2000 Phys. Rev. B 61 7877
[18] Bellaiche L, Garcia A, Vanderbilt D 2002 Ferroelectrics 41 266
[19] Kornev I, Bellaiche L, Janolin P, Dkhil B, Suard E 2006 Phys. Rev. Lett. 97 157601
[20] Kornev I, Lisenkov S, Haumont R, Dkhil B, Bellaiche L 2007 Phys. Rev. Lett. 99 227602
[21] Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A, Bellaiche L 2010 Phys. Rev. B 81 140401
[22] Wang D W, Weerasinghe J, Bellaiche L, Hlinka J 2011 Phys. Rev. B 83 020301(R)
[23] Wang D W, Weerasinghe J, Bellaiche L 2012 Phys. Rev. Lett. 109 067203
[24] Wu Z Q, Huang N D, Liu Z R, Wu J, Duan W H, Gu B L, Zhang X W 2004 Phys. Rev. B 70 104108
[25] Lisenkov S, Rahmedov D, Bellaiche L 2009 Phys. Rev. Lett. 103 047204
[26] Wang D W, Buixaderas E, Weerasinghe J, Wang H, Bellaiche L 2011 Phys. Rev. Lett. 107 175502
[27] Wang D W, Hlinka J, Bokov A A, Ye Z G, Ondrejkovic P, Petzelt J, Bellaiche L 2014 Nat. Commun. 5 5100
[28] Prosandeev S, Wang D W, Ren W, Bellaiche L 2013 Adv. Funct. Mater. 23 234
[29] Ponomareva I, Bellaiche L 2008 Phys. Rev. Lett. 101 197602
[30] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[31] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[32] Blöchl P E 1994 Phys. Rev. B 50 17953
[33] Garrity K F, Bennett J W, Rabe K M, Vanderbilt D 2014 Comput. Mater. Sci. 81 446
[34] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35] Nishimatsu T, Iwamoto M, Kawazoe Y, Waghmare U V 2010 Phys. Rev. B 82 134106
[36] Ye H J, Zhang R Z, Wang D W, Cui Y, Wei J, Wang C L, Xu Z, Qu S B, Wei X Y 2013 Int. J. Mod. Phys. B 27 1350144
[37] Jiang Z J, Xu B, Li F, Wang D W, Jia C L 2015 Phys. Rev. B 91 014105
[38] Cohen R E 1992 Nature 358 136
[39] Parker W D, Rondinelli J M, Nakhmanson S M 2011 Phys. Rev. B 84 245126
-
[1] Zhong W L 2000 Ferroelectric Physics (Beijing:Science Press) p8(in Chinese)[钟维烈2000铁电体物理学(北京:科学出版社)第8页]
[2] Jia C L, Nagarajan V, He J Q, Houben L, Zhao T, Ramesh T R, Urban K, Waser R 2007 Nat. Mater. 6 64
[3] Jia C L, Urban K W, Alexe M, Hesse D, Vrejoiu I 2011 Science 331 1420
[4] Uratani Y, Shishidou T, Oguchi T 2008 Jpn. J. Appl. Phys. 47 7735
[5] Lebedev A I 2009 Phys. Solid State 51 362
[6] Xie Y, Yin S, Hashimoto T 2009 J. Mater. Sci. 44 4834
[7] Matar S F, Baraille I, Subramanian M A 2009 Chem. Phys. 355 43
[8] Armiento R, Kozinsky B, Fornari M, Ceder G 2011 Phys. Rev. B 84 014103
[9] Fix T, Sahonta S L, Garcia V, MacManus-Driscoll J L, Blamire M G 2011 Cryst. Growth Des. 11 1422
[10] Bennett J W, Grinberg I, Davies P K, Rappe A M 2011 Phys. Rev. B 83 144112
[11] Suzuki S, Honda A, Iwaji N, Higai S, Ando A, Takagi H, Kasatani H, Deguchi K 2012 Phys. Rev. B 86 060102(R)
[12] Zhang R Z, Wang D W, Zhu X H, Ye H J, Wei X Y, Xu Z 2014 J. Appl. Phys. 116 174101
[13] Zhang R Z, Wang D W, Li F, Ye H J, Wei X Y, Xu Z 2013 Appl. Phys. Lett. 103 062905
[14] Zhong W, Vanderbilt D, Rabe K 1994 Phys. Rev. Lett. 73 1861
[15] King-Smith R 1994 Phys. Rev. B 49 5828
[16] Zhong W, Vanderbilt D, Rabe K M 1995 Phys. Rev. B 52 6301
[17] Bellaiche L, Vanderbilt D 2000 Phys. Rev. B 61 7877
[18] Bellaiche L, Garcia A, Vanderbilt D 2002 Ferroelectrics 41 266
[19] Kornev I, Bellaiche L, Janolin P, Dkhil B, Suard E 2006 Phys. Rev. Lett. 97 157601
[20] Kornev I, Lisenkov S, Haumont R, Dkhil B, Bellaiche L 2007 Phys. Rev. Lett. 99 227602
[21] Albrecht D, Lisenkov S, Ren W, Rahmedov D, Kornev I A, Bellaiche L 2010 Phys. Rev. B 81 140401
[22] Wang D W, Weerasinghe J, Bellaiche L, Hlinka J 2011 Phys. Rev. B 83 020301(R)
[23] Wang D W, Weerasinghe J, Bellaiche L 2012 Phys. Rev. Lett. 109 067203
[24] Wu Z Q, Huang N D, Liu Z R, Wu J, Duan W H, Gu B L, Zhang X W 2004 Phys. Rev. B 70 104108
[25] Lisenkov S, Rahmedov D, Bellaiche L 2009 Phys. Rev. Lett. 103 047204
[26] Wang D W, Buixaderas E, Weerasinghe J, Wang H, Bellaiche L 2011 Phys. Rev. Lett. 107 175502
[27] Wang D W, Hlinka J, Bokov A A, Ye Z G, Ondrejkovic P, Petzelt J, Bellaiche L 2014 Nat. Commun. 5 5100
[28] Prosandeev S, Wang D W, Ren W, Bellaiche L 2013 Adv. Funct. Mater. 23 234
[29] Ponomareva I, Bellaiche L 2008 Phys. Rev. Lett. 101 197602
[30] Gonze X, Beuken J M, Caracas R, Detraux F, Fuchs M, Rignanese G M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J Y, Allan D C 2002 Comput. Mater. Sci. 25 478
[31] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[32] Blöchl P E 1994 Phys. Rev. B 50 17953
[33] Garrity K F, Bennett J W, Rabe K M, Vanderbilt D 2014 Comput. Mater. Sci. 81 446
[34] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[35] Nishimatsu T, Iwamoto M, Kawazoe Y, Waghmare U V 2010 Phys. Rev. B 82 134106
[36] Ye H J, Zhang R Z, Wang D W, Cui Y, Wei J, Wang C L, Xu Z, Qu S B, Wei X Y 2013 Int. J. Mod. Phys. B 27 1350144
[37] Jiang Z J, Xu B, Li F, Wang D W, Jia C L 2015 Phys. Rev. B 91 014105
[38] Cohen R E 1992 Nature 358 136
[39] Parker W D, Rondinelli J M, Nakhmanson S M 2011 Phys. Rev. B 84 245126
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