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The models of pure TiO2 and La/Ce/Pr/Nd singly doped TiO2 are established by using the plane wave potential based on density functional theory. After geometry optimization, the stability of the mixed structure is analyzed by calculating the formation energy. Then the magnetic state of each doped model is analyzed by calculating the spin electronic state density. The analyses are verified by comparing magnetic ground state energies. Finally the influences of each rare earth element on band structure and absorption spectrum of TiO2 are discussed. The results show that La/Pr doped TiO2 presents ferromagnetism, Nd doped TiO2 exhibits anti-ferromagnetism, and Ce doped TiO2 is paramagnetic body. The band structure of TiO2 is affected less because Ce is doped and the red shift of absorption spectrum is not obvious. While visible light absorption coefficient of TiO2 is effectively improved because La/Nd is doped. Pr doped TiO2 manifests an absorption peak in the infrared region. If the electronic structure is considered in the further calculation research, one should make sure what magnetic state the system is in and whether there is spin-electron band splitting effect firstly. In order to obtain the correct results, the influence of the band structure should not be ignored.
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Keywords:
- RE doping anatase TiO2 /
- first-principles /
- spin-electron /
- absorption spectrum
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[27] Dakhel A A, El-Hilo M 2010 J. Appl. Phys. 107 123905
[28] Yang K S, Da Y, Huang B B 2008 Chem. Phys. Lett. 456 71
[29] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
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[32] Li F B, Li X Z, Hou M F 2004 Appl. Catal. B: Environ. 48 185
[33] Chen S Y, Ting C C, Wei F 2003 Thin Solid Films 434 171
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[1] Fujishima A, Hongda K 1972 Nature 238 37
[2] Mao L Q, Sun X J, Zhang Z J 2007 Sol. Energy 81 1280
[3] Ashai R, Morikawa T, Ohwaki T, Aoki O K, Taga Y 2001 Science 293 269
[4] Jing L Q, Sun X J, Shang J 2003 Sol. Energy Mater. Sol. Cells 79 133
[5] Banfield J F, Veblen D R 1992 Am. Mineral. 77 545
[6] Jia L, Wu C, Li Y, Han S, Li Z, Chi B, Pu J, Jian L 2011 Appl. Phys. Lett. 98 211903
[7] Li N, Yao K L, Li L, Sun Z Y, Gao G Y, Zhu L 2011 J. Appl. Phys. 110 073513
[8] Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 56 6592]
[9] Liang C H, Li F B, Liu C S, Lu J L, Wang X G 2008 Dyes Pigments 76 477
[10] Zhang Y H, Zhang H X, Xu Y X, Wang Y G 2004 J. Solid State Chem. 177 3490
[11] Xu A W, Gao Y, Liu H Q 2002 J. Catal. 207 151
[12] Li F B, Li X Z, Hou M F, Cheah K W, Choy W C H 2005 Appl. Catal. A-Gen. 285 181
[13] Xie Y B, Yuan C W 2004 Appl. Surf. Sci. 221 17
[14] Ranjit K T, Willner I, Bossmann S H, Braun A M 2001 J. Catal. 204 305
[15] Li C, Hou Q Y, Zhang Z D, Zhao C W, Zhang B 2012 Acta Phys. Sin. 61 167103 (in Chinese) [李聪, 侯清玉, 张振铎, 赵春旺, 张冰 2012 61 167103]
[16] Zhao Z Y, Liu Q J 2008 J. Phys. D: Appl. Phys. 41 085417
[17] Hou Q Y, L Z Y, Zhao C W 2015 Acta Phys. Sin. 64 017201 (in Chinese) [侯清玉, 吕致远, 赵春旺 2015 64 017201]
[18] Gao P, Wu J, Liu Q J, Zhou W F 2011 Chin. Phys. B 19 087103
[19] Liu Y, Hou Q Y, Xu H P, Li L M, Zhang Y 2012 Physica B 407 2359
[20] Dietl T, Ohno H, Matsukura F 2001 Phys. Rev. B 63 195205
[21] Zhang X J, Mi W B, Wang X C, Bai H L 2014 J. Alloy. Compd. 617 828
[22] Chambers S A, Thevuthasan S 2001 Appl. Phys. Lett. 79 3467
[23] Burdett J K, Hughbanks T 1987 J. Am. Chem. Soc. 109 3639
[24] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. E 95 25604
[25] Sato J, Kobayashi H, Inoue Y 2003 J. Phys. Chem. B 107 7970
[26] Jia T K, Wang W M, Long F, Fu Z Y, Wang H, Zhang Q J 2009 J. Alloy. Compd. 484 410
[27] Dakhel A A, El-Hilo M 2010 J. Appl. Phys. 107 123905
[28] Yang K S, Da Y, Huang B B 2008 Chem. Phys. Lett. 456 71
[29] Lu J G, Fujita S, Kawaharamura T T, Nishinaka H, Kamada Y, Ohshima T 2006 Appl. Phys. Lett. 89 262107
[30] Bantounas I, Goumri S, Kanoun M B, Manchon A, Roqan I 2011 J. Appl. Phys. 109 083929
[31] Huang K, Han R Q 1988 Solid Physics 3 38 (in Chinese) [黄昆, 韩汝琦 1988 固体物理学 3 38]
[32] Li F B, Li X Z, Hou M F 2004 Appl. Catal. B: Environ. 48 185
[33] Chen S Y, Ting C C, Wei F 2003 Thin Solid Films 434 171
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