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The crystal structure, spontaneous polarization, contributions of electrons and phonons to the dielectric and piezoelectric responses of BaTiO3/SrTiO3 (1:1) 10-atom superlattice are calculated using first-principles. We explore the ground structure from the highest P4/mmm phase by successively freezing the unstable polar modes. We find that the ground structure possesses the Cm symmetry. The contributions of phonons to dielectric and piezoelectric tensor coming from individual atoms and individual modes are explored. Detailed analysis shows that the ε22 and e26 are mainly due to the A“phonons with ωλ=197 and 146 cm-1, while the A” phonons with ωλ=97 cm-1 also make relatively large contributions. The ε33 and e33 are mainly due to the A' phonons with ωλ=189 and 139 cm-1. The ε11 and e11 are mainly due to the A' phonons with ωλ=246 cm-1. On the other hand, the O and Ti atoms make great contributions to the lattice dielectric and piezoelectric responses.
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Keywords:
- BaTiO3/SrTiO3 /
- first-principles /
- dielectric /
- piezoelectric
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[2] Kim W J, Chang W, Qadri S B, Pond M J, Kirchoefer S W, Chrisey D B, Horwitz J S 2000 Appl. Phys. Lett. 76 1185
[3] Lin Y, Chen X, Liu S W, Chen C L, Lee J S, Li Y, Jia Q X, Bhalla A 2004 Appl. Phys. Lett. 84 577
[4] Liu S W, Lin Y, Weaver J, Donner W, Chen X, Chen C L, Jiang J C, Meletis E I, Bhalla A S 2004 Appl. Phys. Lett. 85 3202
[5] Alldredge L M B, Chang W, Kirchoefer S W, Pond J M 2009 Appl. Phys. Lett. 95 222902
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[18] He J P, L W Z, Wang X H 2011 Acta Phys. Sin. 60 097102 (in Chinese) [何建平, 吕文中, 汪小红 2011 60 097102]
[19] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[20] Gajdoš M, Hummer K, Kresse G 2006 Phys. Rev. B 73 045112
[21] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406
[22] Resta R 1994 Rev. Mod. Phys. 66 899
[23] Hamann D R, Wu X, Rabe K M, Vanderbilt D 2005 Phys. Rev. B 71 035117
[24] Kim L, Kim J, Waghmare U V, Jung D, Lee J 2005 Phys. Rev. B 72 214121
[25] JCPDS card No. 39-1395 for bulk Ba0.5Sr0.5TiO3 (a=53.94710 Å)
[26] Tian W, Jiang J C, Pan X Q, Haeni J H, Li Y L 2006 Appl. Phys. Lett. 89 092905
[27] Park S E, Shrout T R 1997 J. Appl. Phys. 82 1804
[28] Fu H, Cohen R E 2000 Nature 403 281
[29] Tasnádi F, Alling B, Höglund C, Wingqvist G, Birch J, Hultman L, Abrikosov I A 2010 Phys. Rev. Lett. 104 137601
[30] Lisenkov S, Bellaiche L 2007 Phys. Rev. B 76 020102(R)
[31] Cockayne E, Burton B P 2000 Phys. Rev. B 62 3735
[32] Hlinka J, železný V 2010 Phys. Rev. B 82 224102
[33] Thonhauser T, Rabe K M 2006 Phys. Rev. B 73 212106
[34] Gironcoli S, Baroni S, Resta R 1989 Phys. Rev. Lett. 62 2853
[35] Cockayne E, Rabe K M 1998 Phys. Rev. B 57 13973
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[1] Chen C L, Shen J, Chen S Y, Luo G P, Chu C W, Miranda F A, van Keuls F W, Jiang J C, Meletis E I, Chang H 2001 Appl. Phys. Lett. 78 652
[2] Kim W J, Chang W, Qadri S B, Pond M J, Kirchoefer S W, Chrisey D B, Horwitz J S 2000 Appl. Phys. Lett. 76 1185
[3] Lin Y, Chen X, Liu S W, Chen C L, Lee J S, Li Y, Jia Q X, Bhalla A 2004 Appl. Phys. Lett. 84 577
[4] Liu S W, Lin Y, Weaver J, Donner W, Chen X, Chen C L, Jiang J C, Meletis E I, Bhalla A S 2004 Appl. Phys. Lett. 85 3202
[5] Alldredge L M B, Chang W, Kirchoefer S W, Pond J M 2009 Appl. Phys. Lett. 95 222902
[6] Zhao X Y, Liu S J, Chu J H, Dai N, Hu G J 2008 Acta Phys. Sin. 57 5968 (in Chinese) [赵晓英, 刘世建, 褚君浩, 戴宁, 胡古今 2008 57 5968]
[7] Yu J, Liao J X, Jin L, Wei X B, Wang P, Wei X B, Xu Z Q 2011 Acta Phys. Sin. 60 077701 (in Chinese) [俞健, 廖家轩, 金龙, 魏雄邦, 汪澎, 尉旭波, 徐自强 2011 60 077701]
[8] Wang B K, Tian X X, Xu Z, Qu S B, Li Z R 2012 Acta Phys. Sin. 61 197703 (in Chinese) [王斌科, 田晓霞, 徐卓, 屈绍波, 李振荣 2012 61 197703]
[9] Ueda K, Tabata H, Kawai T 1998 Science 280 1064
[10] Tsurumi T, Ichikawa T, Harigai T, Kakemoto H, Wada S 2002 J. Appl. Phys. 91 2284
[11] Kim J, Kim Y, Kim Y S, Lee J, Kim L 2002 Appl. Phys. Lett. 80 3581
[12] Shimuta T, Nakagawara O, Makino T, Arai S, Tabata H 2002 J. Appl. Phys. 91 2290
[13] Neaton J B, Rabe K M 2003 Appl. Phys. Lett. 82 1586
[14] Johnston K, Huang X Y, Neaton J B, Rabe K M 2005 Phys. Rev. B 71 100103
[15] Zhu Z Y, Wang B, Zheng Y, Wang H, Li Q K, Li C L 2007 Acta Phys. Sin. 56 5986 (in Chinese) [朱振业, 王彪, 郑跃, 王海, 李青坤, 李晨亮 2007 56 5986]
[16] Zhu Z Y, Wang B, Wang H, Zheng Y, Li Q K 2007 Chin. Phys. 16 1780
[17] 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]
[18] He J P, L W Z, Wang X H 2011 Acta Phys. Sin. 60 097102 (in Chinese) [何建平, 吕文中, 汪小红 2011 60 097102]
[19] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[20] Gajdoš M, Hummer K, Kresse G 2006 Phys. Rev. B 73 045112
[21] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406
[22] Resta R 1994 Rev. Mod. Phys. 66 899
[23] Hamann D R, Wu X, Rabe K M, Vanderbilt D 2005 Phys. Rev. B 71 035117
[24] Kim L, Kim J, Waghmare U V, Jung D, Lee J 2005 Phys. Rev. B 72 214121
[25] JCPDS card No. 39-1395 for bulk Ba0.5Sr0.5TiO3 (a=53.94710 Å)
[26] Tian W, Jiang J C, Pan X Q, Haeni J H, Li Y L 2006 Appl. Phys. Lett. 89 092905
[27] Park S E, Shrout T R 1997 J. Appl. Phys. 82 1804
[28] Fu H, Cohen R E 2000 Nature 403 281
[29] Tasnádi F, Alling B, Höglund C, Wingqvist G, Birch J, Hultman L, Abrikosov I A 2010 Phys. Rev. Lett. 104 137601
[30] Lisenkov S, Bellaiche L 2007 Phys. Rev. B 76 020102(R)
[31] Cockayne E, Burton B P 2000 Phys. Rev. B 62 3735
[32] Hlinka J, železný V 2010 Phys. Rev. B 82 224102
[33] Thonhauser T, Rabe K M 2006 Phys. Rev. B 73 212106
[34] Gironcoli S, Baroni S, Resta R 1989 Phys. Rev. Lett. 62 2853
[35] Cockayne E, Rabe K M 1998 Phys. Rev. B 57 13973
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