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对于V高掺杂ZnO，当摩尔分数为0.0417–0.0625时，随着掺杂量的增加，吸收光谱出现蓝移减弱和蓝移增强两种不同实验结果均有文献报道. 采用密度泛函理论的第一性原理平面波超软赝势方法，构建未掺杂ZnO单胞模型、V高掺杂Zn1-xVxO（x=0.0417，0.0625）两种超胞模型，采用GGA+U 方法计算掺杂前后体系的形成能、态密度、分波态密度、磁性和吸收光谱. 结果表明，当V 的掺杂量（原子含量）为2.083%–3.125%时，随着V掺杂量增加，掺杂体系磁矩增大，磁性增强，并且掺杂体系体积增加，总能量下降，形成能减小，掺杂体系更稳定，同时，掺杂ZnO体系的最小光学带隙增宽，吸收带边向低能级方向移动. 上述计算结果与实验结果一致.
[1] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2] Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma H, Segawa Y 1988 Appl. Phy. Lett. 72 3270
[3] Guang L, Li Q, Zhao Q X, Guo J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳, 金利涛, 耿波, 刘保亭 2009 物理学报 58 5624]
[4] Liu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 物理学报 59 4925]
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[6] Thienprasert J T, Rujirawat S, Klysubun W, Duenow J N, Coutts T J, Zhang S B, Look D C, Limpijumnong S 2013 Phys. Rev. Lett. 110 055502
[7] Lin Y C, Chang C H, Shen C H, Wang P W, Lee Y C 2010 Thin Solid Films 518 6055
[8] Krithiga R, Chandrasekaran G 2009 J. Cryst. Growth 311 4610
[9] Mhamdi A, Boukhachem A, Madani M, Lachheb H, Boubaker K, Amlouk A, Amlouk M 2013 Optik 124 3764
[10] Tahir N, Hussain S T, Usman M, Hasanain S K, Mumtaz A 2009 Appl. Surf. Sci. 255 8506
[11] Singh S, Rao M S R 2009 Phys. Rev. B 80 045210
[12] Wang Q B, Zhou C, Wu J, L T 2013 Opt. Commun. 297 79
[13] Hou Q Y, Dong H Y, Ma W, Zhao C W 2013 Acta Phys. Sin. 62 157101 (in Chinese) [侯清玉, 董红英, 马文, 赵春旺 2013 物理学报 62 157101]
[14] Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[15] Gui Q F, Cui L, Pan J, Hu J G 2013 Acta Phys. Sin. 62 087103 (in Chinese) [桂青凤, 崔 磊, 潘靖, 胡经国 2013 物理学报 62 087103]
[16] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Chin. Phys. Lett. 26 016105
[17] El Mir L, Ghribi F, Hajiri M, Ben Ayadi Z, Diessas K, Cubukcu M, von Bardeleben H J 2011 Thin Solid Films 519 5787
[18] Wang L W, Meng L J, Teixeira V, Song S G, Xu Z, Xu X R 2009 Thin Solid Films 517 3721
[19] Luo J T, Zhu X Y, Fan B, Zeng F, Pan F 2009 J. Phys. D 42 115109
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Ska K Z 2001 Thin Solid Films 391 229
[22] Yan Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
[23] Wu L, Hou T J, Wang Y, Zhao Y F, Guo Z Y, Li Y Y, Lee S T 2012 J. Alloys Compd. 541 250
[24] García A G, Pérez W L, Hernádez R G 2013 Solid State Commun. 64 68
[25] Dunne P, Uhlemann M, Gebert A, Schultz L 2012 ECS Transactions 45 97
[26] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[27] Vogel D, Krger P, Pollmann J 1995 Phys. Rev. B 52 R14316
[28] Karamat S, Rawat R S, Lee P, Tan T L, Ramanujan R V, Zhou W 2010 Appl. Surf. Sci. 256 2309
[29] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mater. Sci. 39 675
[30] Wei L 2007 M. S. Dissertation (Kaifeng: Henan University) p64 (in Chinese) [魏凌 2007 硕士学位论文 (开封: 河南大学) 第64页]
[31] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[32] Mulliken R S 1995 J. Chem. Phys. 23 1833
[33] Huang K 2008 Solid State. Phys. (Beijing: Higher Education Press) pp422-426 (in Chinese) [黄昆 2008 固体物理学(北京: 高等教育出版社)第422–第426页]
[34] Wang Q, Sun Q, Puru J, Zheng H, Note R, Kawazoe Y 2007 Appl. Phys. Lett. 91 063116
-
[1] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2] Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma H, Segawa Y 1988 Appl. Phy. Lett. 72 3270
[3] Guang L, Li Q, Zhao Q X, Guo J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳, 金利涛, 耿波, 刘保亭 2009 物理学报 58 5624]
[4] Liu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 物理学报 59 4925]
[5] Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047101 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047101]
[6] Thienprasert J T, Rujirawat S, Klysubun W, Duenow J N, Coutts T J, Zhang S B, Look D C, Limpijumnong S 2013 Phys. Rev. Lett. 110 055502
[7] Lin Y C, Chang C H, Shen C H, Wang P W, Lee Y C 2010 Thin Solid Films 518 6055
[8] Krithiga R, Chandrasekaran G 2009 J. Cryst. Growth 311 4610
[9] Mhamdi A, Boukhachem A, Madani M, Lachheb H, Boubaker K, Amlouk A, Amlouk M 2013 Optik 124 3764
[10] Tahir N, Hussain S T, Usman M, Hasanain S K, Mumtaz A 2009 Appl. Surf. Sci. 255 8506
[11] Singh S, Rao M S R 2009 Phys. Rev. B 80 045210
[12] Wang Q B, Zhou C, Wu J, L T 2013 Opt. Commun. 297 79
[13] Hou Q Y, Dong H Y, Ma W, Zhao C W 2013 Acta Phys. Sin. 62 157101 (in Chinese) [侯清玉, 董红英, 马文, 赵春旺 2013 物理学报 62 157101]
[14] Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[15] Gui Q F, Cui L, Pan J, Hu J G 2013 Acta Phys. Sin. 62 087103 (in Chinese) [桂青凤, 崔 磊, 潘靖, 胡经国 2013 物理学报 62 087103]
[16] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Chin. Phys. Lett. 26 016105
[17] El Mir L, Ghribi F, Hajiri M, Ben Ayadi Z, Diessas K, Cubukcu M, von Bardeleben H J 2011 Thin Solid Films 519 5787
[18] Wang L W, Meng L J, Teixeira V, Song S G, Xu Z, Xu X R 2009 Thin Solid Films 517 3721
[19] Luo J T, Zhu X Y, Fan B, Zeng F, Pan F 2009 J. Phys. D 42 115109
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Ska K Z 2001 Thin Solid Films 391 229
[22] Yan Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
[23] Wu L, Hou T J, Wang Y, Zhao Y F, Guo Z Y, Li Y Y, Lee S T 2012 J. Alloys Compd. 541 250
[24] García A G, Pérez W L, Hernádez R G 2013 Solid State Commun. 64 68
[25] Dunne P, Uhlemann M, Gebert A, Schultz L 2012 ECS Transactions 45 97
[26] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[27] Vogel D, Krger P, Pollmann J 1995 Phys. Rev. B 52 R14316
[28] Karamat S, Rawat R S, Lee P, Tan T L, Ramanujan R V, Zhou W 2010 Appl. Surf. Sci. 256 2309
[29] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mater. Sci. 39 675
[30] Wei L 2007 M. S. Dissertation (Kaifeng: Henan University) p64 (in Chinese) [魏凌 2007 硕士学位论文 (开封: 河南大学) 第64页]
[31] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[32] Mulliken R S 1995 J. Chem. Phys. 23 1833
[33] Huang K 2008 Solid State. Phys. (Beijing: Higher Education Press) pp422-426 (in Chinese) [黄昆 2008 固体物理学(北京: 高等教育出版社)第422–第426页]
[34] Wang Q, Sun Q, Puru J, Zheng H, Note R, Kawazoe Y 2007 Appl. Phys. Lett. 91 063116
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