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The high-pressure behaviors of crystalline (Ba0.5Sr0.5)TiO3 (BST) are investigated, using the first-principles calculations based on the density functional theory. The results show that as pressure increases, the band gap of BST first increases and peaks at around 55 GPa, and then gradually decreases. The analysis of density of states shows that in the low-pressure region (0P55 GPa), the increase in band gap is due to the formation of anti-bonding states and bonding states in the conduction band and valence band, respectively. In the high-pressure region (P55 GPa), the delocalization phenomenon in dominant due to the fact that the delocaligation action exceeds the force of bonding state and anti-bonding state, which results in the decrease of the band gap.
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Keywords:
- (Ba0.5Sr0.5)TiO3 (BST) /
- high-pressure /
- first-principle /
- band gap
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[58] [59] Cohen R E 1992 Nature 358 136
[60] [61] Zhu W, Zhang X, Xiao H 2008 Phys. Chem. Chem. Phys. 10 7318
[62] Blochl P E 1994 Phys. Rev. B 50 17953
[63] [64] Wei X, Xu G, Ren Z H, Wang Y G, Shen G, Han G R 2008 J. Cryst. Growth 310 4132
[65] [66] [67] Todorova M, Reuter K, Scheffler M 2004 J. Phys. Chem. B 108 14477
[68] [69] Morgan B J, Watson G W 2010 J. Phys. Chem. C 114 2321
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[1] Akbas M A, Davies P K 1998 J. Am. Ceram. Soc. 81 670
[2] [3] Walizer L, Lisenkov S, Bellaiche L 2006 Phys. Rev. B 73 144105
[4] Bao P, Jackson T J, Wang X, Lancaster M J 2008 J. Phys. D-Appl. Phys. 41 063001
[5] [6] Ma Y M, Eremets M, Oganov A R, Xie Y, Trojan I, Medvedev S, Lyakhov A O, Valle M, Prakapenka V 2009 Nature 458 182
[7] [8] Guennou M, Bouvier P, Kreisel J, Machon D 2010 Phys. Rev. B 81 134101
[9] [10] [11] Ganesh P, Cohen R E 2009 J. Phys. Condes. Matter 21 064225
[12] Stengel M, Vanderbilt D, Spaldin N A 2009 Nat. Mater. 8 392
[13] [14] He J P, Lu W Z, Wang X H 2009 Ferroelectrics 388 172
[15] [16] Zhu W H, Xiao H M 2010 Struct. Chem. 21 657
[17] [18] [19] Zhu W H, Zhang X W, Zhu W, Xiao H M 2008 Phys. Chem. Chem. Phys. 10 7318
[20] [21] Zhu J L, Jin C Q, Cao W W, Wang X H 2008 Appl. Phys. Lett. 92 242901
[22] [23] Tse J S, Klug D D, Patchkovskii S, Ma Y M, Dewhurst J K 2006 J. Phys. Chem. B 110 3721
[24] Lemanov V V, Smirnova E P, Syrnikov P P, Tarakanov E A 1996 Phys. Rev. B 54 3151
[25] [26] [27] Menoret C, Kiat J M, Dkhil B, Dunlop M, Dammak H, Hernandez O 2002 Phys. Rev. B 65 224104
[28] [29] Ostapchuk T, Petzelt J, Hlinka J, Bovtun V, Kuzel P, Ponomareva I, Lisenkov S, Bellaiche L, Tkach A, Vilarinho P 2009 J. Phys. Condes. Matter 21 474215
[30] Wang Y X 2005 Solid State Commun. 135 290
[31] [32] Wang Y X 2008 Phys. Status Solidi B-Basic Solid State Phys. 245 1147
[33] [34] [35] Guennou M, Bouvier P, Krikler B, Kreisel J, Haumont R, Garbarino G 2010 Phys. Rev. B 82 054115
[36] Yang L, Ma Y M, Iitaka T, Tse J S, Stahl K, Ohishi Y, Wang Y, Zhang R W, Liu J F, Mao H K, Jiang J Z 2006 Phys. Rev. B 74 245209
[37] [38] [39] Xiao W S, Tan D Y, Xiong X L, Liu J, Xu J A 2010 Proc. Natl. Acad. Sci. USA 107 14026
[40] [41] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[42] Vanderbilt D 1990 Phys. Rev. B 41 7892
[43] [44] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[45] [46] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[47] [48] Seo S S A, Lee H N 2009 Appl. Phys. Lett. 94 232904
[49] [50] Johnston K, Huang X Y, Neaton J B, Rabe K M 2005 Phys. Rev. B 71 100103
[51] [52] Jia C H, Chen Y H, Zhou X L, Yang A L, Zheng G L, Liu X L, Yang S Y, Wang Z G 2010 Appl. Phys. A-Mater. Sci. Process. 99 511
[53] [54] Wang J, Xiang J H, Duo S W, Li W K, Li M S, Bai L Y 2009 J. Mater. Sci. Mater. Electron. 20 319
[55] [56] [57] Chen W K, Cheng C M, Huang J Y, Hsieh W F, Tseng T Y 2000 J. Phys. Chem. Solids 61 969
[58] [59] Cohen R E 1992 Nature 358 136
[60] [61] Zhu W, Zhang X, Xiao H 2008 Phys. Chem. Chem. Phys. 10 7318
[62] Blochl P E 1994 Phys. Rev. B 50 17953
[63] [64] Wei X, Xu G, Ren Z H, Wang Y G, Shen G, Han G R 2008 J. Cryst. Growth 310 4132
[65] [66] [67] Todorova M, Reuter K, Scheffler M 2004 J. Phys. Chem. B 108 14477
[68] [69] Morgan B J, Watson G W 2010 J. Phys. Chem. C 114 2321
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