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The lattice constants, energy band properties and phase stabilities of wurtzite (WZ) and rocksalt (RS) Be1-xMgxO alloys are investigated by the plan-wave pseudopotential method in the generalized gradient approximation based on the density functional theory. The theoretical results show that the lattice constants of WZ and RS Be1-xMgxO alloys increase and their bandgaps decrease as the content x of Mg increases from 0 to 1. For the same Mg content values, the bandgap of RS Be1-xMgxO alloy is greater than that of WZ Be1-xMgxO alloy. The WZ phase will transit to the RS phase when the Mg content is about 0.89. In order to obtain the theoretical values in accordance with the experimental results, the bandgaps of WZ and RS Be1-xMgxO alloys are corrected and the values of bandgap bowing parameter b are 3.451 eV and 4.96 eV for WZ Be1-xMgxO and RS Be1-xMgxO respectively. The reason of large band gap bowing parameter b is attributed to a large difference in ionic radius between Be and Mg. Besides, the relations among energy bandgap, bowing parameter and lattice constant of wurtzite BeO-ZnO-CdO ternary alloy are analyzed.
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Keywords:
- density-function theory /
- Be1-xMgxO /
- energy band properties /
- phase stability
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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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