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采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了未掺杂与不同浓度的Mn原子取代Zn原子的三种Zn1-xMnxO超胞模型, 分别对模型进行了几何结构优化、态密度分布、能带分布和吸收光谱的计算. 结果表明: 电子非自旋极化处理的条件下, Mn掺杂浓度越小, ZnO形成能越小, 掺杂越容易, 晶体结构越稳定; Mn的掺入使得ZnO体系的杂质能带和导带发生简并化, 并且导带底和价带底同时向低能方向移动, 掺杂后的导带比价带下降得少导致禁带宽度变宽, ZnO吸收光谱明显出现蓝移现象, 计算结果和实验结果相一致. 同时, 电子自旋极化处理的条件下, 体系有磁性, 吸收光谱发生红移现象. 计算结果与相关实验结果相符合.
[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energy Mater. Sol. Cells 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
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[8] Yan X L, Hu D, Li H S, Li L X, Chong X Y, Wang Y D 2011 Physica B 406 3956
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[11] Mounkachi O, Benyoussef A, Kenz A E, Saidi E H, Hlil E K 2008 J. Magn. Mater. 320 2760
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[13] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2009 物理学报 57 1054]
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[16] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[17] Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
[18] Schleife A, Fuchs F, Furthmüller J 2006 J. Phys. Rev. B 73 245212
[19] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[20] Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705
[21] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[22] Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343
[23] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Sol. 69 182
[24] Xu H Y, Liu Y C, Xu C S, Liu Y X, Shao C L, Mu R 2006 J. Chem. Phys. 124 074707
[25] Zhao Y Z, Chen C L, Gao G M, Yang X G, Yuan X, Song Z M 2006 Acta. Phys. Sin. 55 3132 (in Chinese) [赵跃智, 陈长乐, 高国棉, 杨晓光, 袁孝, 宋宙模 2006 物理学报 55 3132]
[26] Sharma P, Gupta A, Owens F J, Inoue A, Rao K V 2004 J. Magn. Magn. Mater. 282 115
[27] Kwang J K, Young R P 2003 J. Appl. Phys. 94 2
[28] Kim K J, Park Y R 2003 J. Appl. Phys. 94 867
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[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energy Mater. Sol. Cells 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
[5] Ye N, Chen C C 2012 Opt. Mater. 34 753
[6] Mera J, Doria J, Co'rdoba C, Paredes O, Go'mez A, Paucar C, Fuchs D, Mora'n O 2010 Physica B 405 3463
[7] Cheng X M, Chien C L 2003 J. Appl. Phys. 93 7876
[8] Yan X L, Hu D, Li H S, Li L X, Chong X Y, Wang Y D 2011 Physica B 406 3956
[9] Shinde V R, Gujar T P, Lokhande C D, Mane R S, Han S H 2006 Mater. Chem. Phys. 96 326
[10] Yun S Y, Cha G B, Kwon Y, Cho S, Hong S C 2004 J. Magn. Mater. 272-276 1563
[11] Mounkachi O, Benyoussef A, Kenz A E, Saidi E H, Hlil E K 2008 J. Magn. Mater. 320 2760
[12] Wang Q, Jena P 2004 Appl. Phys. Lett. 84 4170
[13] Chen K, Fan G H, Zhang Y 2008 Acta Phys. Sin. 57 1054 (in Chinese) [陈琨, 范广涵, 章勇 2009 物理学报 57 1054]
[14] Osuch K, Lombardi E B, Gebicki W 2006 Phys. Rev. B 73 75202
[15] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[16] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[17] Deng S H, Duan M Y, Xu M, He L 2011 Physica B 406 2314
[18] Schleife A, Fuchs F, Furthmüller J 2006 J. Phys. Rev. B 73 245212
[19] Robertson J, Xiong K, Clark S J 2006 Phys. Status Solidi (b) 243 2054
[20] Lu J G, Fujita S, Kawaharamura T, Nishinaka H, Kamada Y, Ohshima T, Ye Z Z, Zeng Y J, Zhang Y Z, Zhu L P, He H P, Zhao B H 2007 J. Appl. Phys. 101 083705
[21] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[22] Gu X Q, Zhu L P, Ye Z Z, Ma Q B, He H P, Zhang Y Z, Zhao B H 2008 Sol. Energy Mater. Sol. Cells 92 343
[23] Hossain F M, Sheppard L, Nowotny J, Murch G E 2008 J. Phys. Chem. Sol. 69 182
[24] Xu H Y, Liu Y C, Xu C S, Liu Y X, Shao C L, Mu R 2006 J. Chem. Phys. 124 074707
[25] Zhao Y Z, Chen C L, Gao G M, Yang X G, Yuan X, Song Z M 2006 Acta. Phys. Sin. 55 3132 (in Chinese) [赵跃智, 陈长乐, 高国棉, 杨晓光, 袁孝, 宋宙模 2006 物理学报 55 3132]
[26] Sharma P, Gupta A, Owens F J, Inoue A, Rao K V 2004 J. Magn. Magn. Mater. 282 115
[27] Kwang J K, Young R P 2003 J. Appl. Phys. 94 2
[28] Kim K J, Park Y R 2003 J. Appl. Phys. 94 867
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