| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2 |
| HOU Xing-Gang1, LIU An-Dong2, HUANG Mei-Dong1, LIAO Bin2, WU Xiao-Ling2 |
| 1Department of Physics, Tianjin Normal University, Tianjin 3003872Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Beijing Normal University, Beijing 100875 |
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| Cite this article: |
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HOU Xing-Gang, LIU An-Dong, HUANG Mei-Dong et al 2009 Chin. Phys. Lett. 26 077106 |
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Abstract The electronic structures of Ag-doped rutile and anatase TiO2 are studied by first-principles band calculations based on density functional theory with the full-potential linearized-augmented-plane-wave method. New occupied bands are found between the band gaps of both Ag-doped rutile and anatase TiO2. The formation of these new bands can be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.
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| Keywords:
71.15.Mb
71.20.Nr
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Received: 20 November 2008
Published: 02 July 2009
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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[1] Fujishima A, Rao T R and Tryk D A 2000 J. Photochem.Photobiol. C 1 1
[2] Carp O, Huisman C L and Reller A 2004 Prog. SolidState Chem. 32 33
[3] Yamashita H, Harada M, Misaka J, Nakao H, Takeuchi M andAnpo M 2003 Nucl. Instrum. Methods B 206 889
[4] Yamashita H, Harada M, Misaka J, Takeuchi M, Ikeue K andAnpo M 2002 J. Photochem. Photobiol. A 148 257
[5] Yamashita H, Harada M, Misaka J, Takeuchi M, Neppolian Band Anpo M 2003 Catal. Today 84 91
[6] Hou X G, Hao F H, Fan B, Gu X N, Wu X Y and Liu A D 2006 Nucl. Instrum. Methods B 243 99
[7] Wang Y and Doren D J 2005 Solid State Commun. 136 186
[8] Umebayashi T, Yamaki T, Itoh H and Asai K 2002 J.Phys. Chem. Solids 63 1909
[9] Hou X G and Liu A D 2007 Acta Phys. Sin. 564896 (in Chinese)
[10] Matsushima S, Takehara K, Yamane H, Yamada K, Nakamura H,Arai M and Kobayashi K 2007 J. Phys. Chem. Solids 68 206
[11] Long M, Cai W, Wang Z and Liu G 2006 Chem. Phys.Lett. 420 71
[12] Tsuji H, Sakai N, Sugahara H, Gotoh Y and Ishikawa J 2005 Nucl. Instrum. Methods B 237 433
[13] Tsuji H, Sugahara H, Gotoh Y and Ishikawa J 2003 Nucl. Instrum. Methods B 206 249
[14] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev.Lett. 77 3865
[15] Schwarz K and Blaha P 2003 Comput. Mater. Sci. 28 259
[16] Chen Q and Cao H H 2005 J. Mol. Struct.: Theochem. 723 135
[17] Ye L H and Freeman A J 2006 Phys. Rev. B 73081304(R) |
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