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运用基于密度泛函理论的第一性原理方法计算了不同原子百分比含量的Ba掺杂ZnO半导体体材料超晶胞的能带结构、电子态密度、极化率和相对介电值.计算结果表明：Ba掺杂的ZnO体系为直接带隙半导体材料，其禁带宽度随着Ba原子掺杂百分比的增加呈现出逐渐增大的趋势.体系铁电性能的计算表明：与纯ZnO相比，ZnO掺入Ba原子后的极化率与相对介电值发生了较为明显的变化，其极化率随着Ba原子掺杂百分比的增加而增大，相对介电值随着Ba原子掺杂百分比的增加而减小.对角化后的极化率分量的数值结果表明：在电场作用下超胞中可能存在微畴结构，并且由于畴间电偶极矩的强相互作用，使得超胞宏观上表现为几乎具有各向同性的极化率特征.
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[1] Kim K J, Park Y R 2001 Appl. Phys. Lett. 78 475
[2] Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[3] Aoki T, Hatanaka Y, Look D C 2000 Appl. Phys. Lett. 76 3257
[4] Shen W F, Zhao Y, Zhang C B 2005 Thin Solid Films 483 382
[5] Yamamoto N, Makino H, Osone S, Ujihara A, Ito T, Hokari T, Maruyama T, Yamamoto T 2012 Thin Solid Films 520 4131
[6] Hu Q C, Ding K 2017 Chin. Phys. B 26 068104
[7] Que M L, Wang X D, Peng Y Y, Pan C F 2017 Chin. Phys. B 26 067301
[8] Lu Y J, Shi Z F, Shan C X, Shen D Z 2017 Chin. Phys. B 26 047703
[9] Gao H X, Hu R, Yang Y T 2012 Chin. Phy. Lett. 29 017305
[10] Chen R Q, Zou C W, Bian J M, Adarsh S, Gao W 2011 Nanotechnology 22 105706
[11] Lin Y H, Ying M, Li M, Wang X, Nan C W 2007 Appl. Phys. Lett. 22 197203
[12] Ueda K, Tabata H, Kawai T 2001 Appl. Phys. Lett. 79 988
[13] Joseph M, Tabata H, Kawai T 1999 Appl. Phys. Lett. 74 1617
[14] Onodera A, Tamaki A, Kawamura Y, Sawada T, Yamashita1 H 1996 J. Appl. Phys. 35 5160
[15] Dhananjay, Nagaraju J, Krupanidhi S B 2006 J. Appl. Phys. 99 034105
[16] Yang Y C, Song C, Wang X H, Zeng F, Pan F, Xu N N, Li G P, Lin Q L, Liu H, Bao L M 2008 Appl. Phys. Lett. 92 10715
[17] Dang H L, Wang C Y, Yu T 2007 Acta Phys. Sin. 56 2838 (in Chinese)[党宏丽, 王崇愚, 于涛 2007 物理学报 56 2838]
[18] Chen Z P, Ma Y N, Lin X L, Pan F C, Xi L Y, Ma Z, Zheng F, Wang Y Q, Chen H M 2017 Acta Phys. Sin. 66 196101 (in Chinese)[陈治鹏, 马亚楠, 林雪玲, 潘凤春, 席丽莹, 马治, 郑富, 汪燕青, 陈焕铭 2017 物理学报 66 196101]
[19] Chang Y T, Sun Q L, Long Y, Wang M W 2014 Chin. Phys. Lett. 31 127501
[20] Xu N N, Li G P, Lin Q L, Liu H, Bao L M 2016 Chin. Phys. B 25 116103
[21] Wang Y P, Wang Y P, Shi L B 2015 Chin. Phys. Lett. 32 016102
[22] Guan L, Tan F X, Jia G Q, Shen G M, Liu B T, Li X 2016 Chin. Phys. Lett. 33 087501
[23] Wang H Y, Hu Q K, Yang W P, Li X S 2016 Acta Phys. Sin. 65 077101 (in Chinese)[王海燕, 胡前库, 杨文明, 李旭升 2016 物理学报 65 077101]
[24] Gopal P, Spaldin N A 2006 J. Electron. Mater. 35 538
[25] Wang X H, Zhang J, Zhu Z, Zhu J Z 2006 Colloids Surf. A 276 59
[26] Zhao J, Yang X Q, Yang Y, Huang Y H, Zhang Y 2010 Mater. Lett. 64 569
[27] He X H, Yang H, Chen Z W, Liao S S Y 2012 Physica B 407 2895
[28] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J 1992 Phys. Rev. B 46 6671
[29] Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2013 Eur. Phys. J. B 86 504
[30] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[31] Cao D, Liu B, Yu H L, Hu W Y, Cai M Q 2015 Eur. Phys. J. B 86 75
[32] Wu L J, Zhao Y Q, Chen C W, Wang L Z, Liu B, Cai M Q 2016 Chin. Phys. B 25 107202
[33] Liu B, Wu L J, Zhao Y Q, Wang L Z, Cai M Q 2016 J. Magn. Magn. Mater. 420 218
[34] Delley B 2000 J. Chem. Phys. 113 7756
[35] Delley B 1990 J. Chem. Phys. 92 508
[36] Desgreniers S 1998 Phys. Rev. B 58 14102
[37] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refeson K 2005 Z. Kristallogr. B 220 567
[38] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[39] Wimmer E, Krakauer H, Weinert M, Freeman A 2006 Phys. Rev. B 24 864
[40] Wu Y X, Zhang H, Han L 1996 J. Atom. Mole. Phys. 28 749
[41] Osunch K, Lombardi E B, Gebiki W 2006 Phys. Rev. 73 075202
[42] Srinet G, Kumar R, Sajal V 2014 Mater Lett 126 274
[43] Frost J M, Butler K T, Brivio F, Hendon C H, Schilfgaarde M V, Walsh A 2014 Nano Lett. 14 2584
[44] Fan Z, Xiao J X, Sun K, Chen L, Hu Y T, Ouyang J Y, Ong K P, Zeng K Y, Wang J 2015 J. Phys. Chem. Lett. 6 1155
[45] Zhao Y Q, Liu B, Yu Z L, Ma J M, Wan Q, He P B, Cai M Q 2017 J. Mater. Chem. C 5 5356
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