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The crystal structure, the band structure, and the density of states of anatase TiO2 are analysed by using the plane-wave ultrasoft pseudopotential method of the first principles based on the density functional theory. Then we calculate optical properties such as dielectric function, energy loss function, photoconductivity systematically based on the results of electronic structure, and analyse the correlation of electronic structure with birefringence and anisotropy. The obtained results are consistent well with the reported results in the literature, revealing the natures of electronic structure of TiO2 and its birefringence as well as anisotropy theoretically.
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Keywords:
- electronic structure /
- anisotropy /
- birefringence
[1] Janus M, Inagaki M, Toyoda M, Morawski AW2006 Appl. Catal. B: Environ. 63 272
[2] Woan K, Pyrgiotakis G, Sigmund W 2009 Adv. Mater. 21 2233
[3] Fujishima A, Zhang X 2006 C. R. Chimie 9 750
[4] Liu Y B, Zhou B X, Bai J, Li J H, Zhang J L, Zheng Q, Zhu X Y, Cai W M 2009 Appl. Catal. B: Environ. 89 142
[5] Gumy D, Giraldo S A, Rengifo J, Pulgarin C 2008 Appl. Catal. B: Environ. 78 19
[6] Yao K S,Wang D Y, HoWY, Yan J J, Tzeng K C 2007 Surf. Coat. Technol. 201 6886
[7] Jeffery B, Peppler M, Linda R S, Mcdonald A 2010 J. Thermal Spray Technol. 19 344
[8] Paulose M, Shankar K, Varghese O K, Mor G K, Grimes C A 2006 J. Phys. D: Appl. Phys. 39 2498
[9] Liang L Y, Dai S Y, Hu L H, Dai J, Liu QW2009 Acta Phys. Sin. 58 1338 (in Chinese) [梁林云, 戴松元, 胡林华, 戴俊, 刘伟庆 2009 58 1338]
[10] Meen T H, Water W, Chen W R, Chao S M, Ji L W, Huang C J 2009 J. Phys. Chem. Solids. 70 472
[11] Belcarz A, Bienias J, Surowska B, Ginalska G 2010 Thin Solid Films 519 797
[12] Lo P H, Kumar S A, Chen SM2008 Collids Surf. B: Biointerfaces 66 266
[13] Wang X D, Shen J, Wang S Z, Zhang Z H 2009 Acta Phys. Sin. 58 8027 (in Chinese) [ 王晓栋, 沈军, 王生钊, 张志华 2009 58 8027]
[14] Suhas R P, Urška Lavrenčič Š, Silvia G, Ulrich S 2008 J. Adv. Oxid. Technol. 11 327
[15] Wang R M, Wang B J, He Y F, Lv W H, Wang J F 2010 Polym. Adv. Technol. 21 331
[16] Xu L, Tang C Q, Qian J 2010 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2010 59 2721]
[17] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 刘清菊 2010 59 4930]
[18] Burdett J K, Hughbanks T, Miller G J, Richardson JW, Smith J V, 1987 J J. Am. Chem. Soc. 109 3639
[19] Stampfl C, Van Walle C G. 1999 Phys. Rev. B 59 5521
[20] Asahi R, Taga Y, Mannstadt W, Freeman A J 2000 Phys. Rev. B 61 7459
[21] Noriko H, Takao S, Chikatoshi S, Susumu K 1997 J. Phys. Soc. Jpn. 66 877
[22] Wemple S H. 1977 J. Chem. Phys. 67 2151
[23] Jellison G E, Boatner L A, JeongB S, Norton D P 2003 J. Appl. Phys. 93 9537
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[1] Janus M, Inagaki M, Toyoda M, Morawski AW2006 Appl. Catal. B: Environ. 63 272
[2] Woan K, Pyrgiotakis G, Sigmund W 2009 Adv. Mater. 21 2233
[3] Fujishima A, Zhang X 2006 C. R. Chimie 9 750
[4] Liu Y B, Zhou B X, Bai J, Li J H, Zhang J L, Zheng Q, Zhu X Y, Cai W M 2009 Appl. Catal. B: Environ. 89 142
[5] Gumy D, Giraldo S A, Rengifo J, Pulgarin C 2008 Appl. Catal. B: Environ. 78 19
[6] Yao K S,Wang D Y, HoWY, Yan J J, Tzeng K C 2007 Surf. Coat. Technol. 201 6886
[7] Jeffery B, Peppler M, Linda R S, Mcdonald A 2010 J. Thermal Spray Technol. 19 344
[8] Paulose M, Shankar K, Varghese O K, Mor G K, Grimes C A 2006 J. Phys. D: Appl. Phys. 39 2498
[9] Liang L Y, Dai S Y, Hu L H, Dai J, Liu QW2009 Acta Phys. Sin. 58 1338 (in Chinese) [梁林云, 戴松元, 胡林华, 戴俊, 刘伟庆 2009 58 1338]
[10] Meen T H, Water W, Chen W R, Chao S M, Ji L W, Huang C J 2009 J. Phys. Chem. Solids. 70 472
[11] Belcarz A, Bienias J, Surowska B, Ginalska G 2010 Thin Solid Films 519 797
[12] Lo P H, Kumar S A, Chen SM2008 Collids Surf. B: Biointerfaces 66 266
[13] Wang X D, Shen J, Wang S Z, Zhang Z H 2009 Acta Phys. Sin. 58 8027 (in Chinese) [ 王晓栋, 沈军, 王生钊, 张志华 2009 58 8027]
[14] Suhas R P, Urška Lavrenčič Š, Silvia G, Ulrich S 2008 J. Adv. Oxid. Technol. 11 327
[15] Wang R M, Wang B J, He Y F, Lv W H, Wang J F 2010 Polym. Adv. Technol. 21 331
[16] Xu L, Tang C Q, Qian J 2010 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2010 59 2721]
[17] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 刘清菊 2010 59 4930]
[18] Burdett J K, Hughbanks T, Miller G J, Richardson JW, Smith J V, 1987 J J. Am. Chem. Soc. 109 3639
[19] Stampfl C, Van Walle C G. 1999 Phys. Rev. B 59 5521
[20] Asahi R, Taga Y, Mannstadt W, Freeman A J 2000 Phys. Rev. B 61 7459
[21] Noriko H, Takao S, Chikatoshi S, Susumu K 1997 J. Phys. Soc. Jpn. 66 877
[22] Wemple S H. 1977 J. Chem. Phys. 67 2151
[23] Jellison G E, Boatner L A, JeongB S, Norton D P 2003 J. Appl. Phys. 93 9537
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