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采用基于密度泛函理论的平面波赝势方法, 对纤锌矿和岩盐矿结构Be1-xMgxO合金的晶格常数、能带特性和形成能进行计算, 分析了不同Mg组分下不同结构的Be1-xMgxO合金晶格常数和能带差异. 结果表明: 随着Mg组分的增大, 纤锌矿和岩盐矿Be1-xMgxO合金的晶格常数都线性增加, 但它们的能隙都逐渐减小. 对于相同Mg组分的Be1-xMgxO合金, 岩盐矿结构的能隙要大于纤锌矿结构. 当Mg组分为0.89时, Be1-xMgxO合金由纤锌矿相转变为岩盐矿相. 为了使理论值与实验值相一致, 对Be1-xMgxO合金的能隙计算值进行修正, 得到纤锌矿和岩盐矿Be1-xMgxO合金的能隙弯曲系数b值分别为3.451 eV和4.96 eV. 对纤锌矿BeO-MgO-ZnO三元合金的能隙和弯曲系数与晶格常数关系做了分析.
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[1] Bagnall D M, Chen Y F, Zhu Z, Yao T, Koyama S, Shen M Y, Goto T 1997 Appl. Phys. Lett. 70 2230
[2] Ryu Y R, Zhu S, Look D C, Wrobel J M, Jeong H M, White H W 2000 J. Cryst. Growth 216 330
[3] Ryu Y R, Lee T S, White H W 2003 Appl. Phys. Lett. 83 87
[4] Park W I, Yi G C, Jang H M 2001 Appl. Phys. Lett. 79 2022
[5] Ohtomo A, Kawasaki M, Koida T, Masubuchi K, Koinuma H 1998 Appl. Phys. Lett. 72 2466
[6] Ryu Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park Y S, Youn C J, Kim W J 2006 Appl. Phys. Lett. 88 052103
[7] Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[8] Jin X L, Lou S Y, Kong D G, Li Y C, Du Z L 2006 Acta Phys. Sin. 55 4809 (in Chinese) [靳锡联, 娄世云, 孔德国, 李蕴才, 杜祖亮 2006 物理学报 55 4809]
[9] Chen X H, Kang J Y 2008 Semicond. Sci. Technol. 23 025008
[10] Ding S F, Fan G H, Li S T, Chen K, Xiao B 2007 Physical B 394 127
[11] Shi L B, Li R B, Cheng S, Li M B 2009 Acta Phys. Sin. 58 6446 (in Chinese) [史力斌, 李容兵, 成爽, 李明标 2009 物理学报 58 6446]
[12] Shi H L, Duan Y 2008 Eur. Phys. J. B 66 439
[13] Kim W J, Leem T H, Han M S, Park I M, Ryu Y R, Lee T S 2006 J. Appl. Phys. 99 096104
[14] Zhu Y Z, Chen G D, Ye H, Walsh A, Moon C Y, Wei S H 2008 Phys. Rev. B 77 245209
[15] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[16] Huang H C, Gilmer G H, de la Rubia T D 1998 J. Appl. Phys. 84 3636
[17] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[18] Vanderbilt D 1990 Phys. Rev. B 41 7892
[19] Monkhorst H J, Pack J D 1977 Phys. Rev. B 16 1748
[20] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[21] Amrani B, Rashid A, El Haj H F 2007 Computational Materials Science 40 66
[22] Vegard L 1921 Z. Phys. 5 17
[23] Fan X F, Sun H D, Shen Z X, Kuo J L, Lu Y M 2008 J. Phys: Condens. Matter 20 235221
[24] Zhang Y, Shao X H, Wang C Q 2010 Acta Phys. Sin. 59 5652 (in Chinese) [张云, 邵晓红, 王治强 2010 物理学报 59 5652]
[25] Massidda S, Resta R, Posternak M, Baldereschi A 1995 Phys. Rev. B 52 16977
[26] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[27] Tang X, Lu H F, Zhao J J, Zhang Q Y 2010 J. Phys. Chem. Solids 71 336
[28] Wang Z J, Li S C, Wang L Y, Liu Z 2009 Chin. Phys. B 18 2992
[29] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发, 邵晓红 2009 物理学报 58 1908]
[30] de Paiva R, Alves J L A, Nogueira R A, de Oliveira C, Alves H W L, Scolfaro L M R, Leite J R 2002 Mater. Sci. Eng. B 93 2
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