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Rutile from Shuanghe and Bixiling area in the Dabie Orogen were investigated by Micro- Fourier transform infrared spectroscopy (FTIR). The results show that all the grains exhibit a sharp band near 3280 cm-1 or 3295 cm-1. Two structures have been suggested about the position of H in rutile, namely the chanel center (CC) and basal octahedron edge (BOE) models. The lattice structure and electronic band structure of Al—H and Fe—H codoped rutile TiO2 has been calculated by first-principles method. According to O—H bond vibration frequency of FTIR and O—H…O bond distance between O—O of computational results, we deduce that modified channel center (MCC) model is more reasonable. The calculation results indicate that the t2g state of Fe overlaps with the O 2p state, which will narrow the band gap and lead to red shift in optical absorption spectra.
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Keywords:
- rutile-type TiO2 /
- channel center /
- electronic structure /
- first-principles
[1] Khan S U M, Al-Shahry M, Ingler W B 2002 Science 297 2243
[2] Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦、 柳清菊、 朱忠其、 张 瑾 2008 物理学报 57 3760]
[3] Hu L H, Dai J, Liu W Q, Wang K J, Dai S Y 2009 Acta Phys. Sin. 58 1115 (in Chinese) [胡林华、 戴 俊、 刘伟庆、 王孔嘉、 戴松元 2009 物理学报 58 1115]
[4] Yu J X, Fu M, Ji G F, Chen X R 2009 Chin. Phys. B 18 269
[5] Braun J H, Baidins A, Marganski R E 1992 Prog. Org. Coat 20 105
[6] Errico L A, Renteria M, Weissmann M 2005 Phys. Rev. B 72 8
[7] Inaba K, Hitosugi T, Hirose Y, Furubayashi Y, Kinoda G, Yamamoto Y, Kim T W, Fujioka H, Shimada T, Hasegawa T 2006 Jpn. J. Appl. Phys. Part 2-Lett. Express 45 114
[8] Li G K, Zhang X Q, Wu H Y, Huang W G, Jin J L, Sun Y, Cheng Z H 2009 Chin. Phys. B 18 3551
[9] Hung W C, Fu S H, Tseng J J, Chu H, Ko T H 2007 Chemosphere 66 2142
[10] Mardare D, Nica V, Teodorescu C M, Macovei D 2006 Paris, France, F Sep 04-08, Elsevier Science Bv.
[11] Zhang Y, Tang C Q and D J 2005 Acta Phys. Sin. 54 323 (in Chinese) [张 勇、 唐超群、 戴 君 2005 物理学报 54 323]
[12] Yin X, Xiang J N, Jian L X, Hu B N 2005 Chin. J. Appl. Chem. 22 6 (in Chinese) [尹 霞、 向剑南、 翦立新、 胡波年 2005 应用化学 22 6]
[13] Rossman G R, Smyth J R 1990 Am. Mineral 75 775
[14] Hammer V M F, Beran A 1991 Mineral Petrol 45 1
[15] Vlassopoulos D , Rossman G R, Haggerty S E 1993 Am. Mineral 78 1181
[16] Xia Q K, Yang X Z, Hao Y T, Sheng Y M, Li P 2007 Earth Science Frontiers 14 10 (in Chinese) [夏群科、 杨晓志、 郝艳涛、 盛英明、 李 佩 2007 地学前缘 14 10]
[17] Yang X Z, Xia Q K, Deloule E, Dallai L G, Fan Q C, Feng M 2008 Chemical Geology 256 33
[18] Sheng Y M, Xia Q K, Dallai L G, Yang X Z, Hao Y T 2007 Geochimica et Cosmochimica Acta 71 2079
[19] Johnson O W, Ohlsen W D, Kingsbury P I 1968 Phys. Rev. 175 1102
[20] Johnson O W , Paek S H, Deford J W 1975 J. Appl. Phys. 46 1026
[21] Klauer S, Wohlecke M 1992 Euro. Phys. Lett. 20 439
[22] Klauer S, Wohlecke M 1994 Phys. Rev. B 49 158
[23] Hippel A V, Kalnajas J, Westphal W B 1962 J. Phys. Chem. Solids 23 779
[24] Bromiley G D, Hilaret N, McCammon C 2004 Geophys. Res. Lett. 31 1029
[25] Bromiley G D, Hilairet N 2005 Mineral Mag. 69 345
[26] Sheng Y M, Xia Q K, Hao Y T 2007 Acta Petrologica ET Mineralogica 26 269 (in Chinese) [盛英明、 夏群科、 郝艳涛 2007 岩石矿物学杂志 26 269]
[27] Xu L, Tang C Q, Dai L , Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐 凌、 唐超群、 戴 磊、 唐代海、 马新国 2007 物理学报 56 1048]
[28] Nakamoto K, Marghoshes M, Rundle R E 1955 J. Am. Chem. Soc. 77 6480
[29] Beran A, Zemann J 1971 Tschermaks Min. Petr. Mitt. 15 71
[30] Mazharul M I, Thomas B, Andrea G 2007 Phys. Rev. B 76 045217
[31] Chen J, Rulis P, Ouyang L Z, Satpathy S, Ching W Y 2006 Phys. Rev. B 74 235207
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[1] Khan S U M, Al-Shahry M, Ingler W B 2002 Science 297 2243
[2] Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦、 柳清菊、 朱忠其、 张 瑾 2008 物理学报 57 3760]
[3] Hu L H, Dai J, Liu W Q, Wang K J, Dai S Y 2009 Acta Phys. Sin. 58 1115 (in Chinese) [胡林华、 戴 俊、 刘伟庆、 王孔嘉、 戴松元 2009 物理学报 58 1115]
[4] Yu J X, Fu M, Ji G F, Chen X R 2009 Chin. Phys. B 18 269
[5] Braun J H, Baidins A, Marganski R E 1992 Prog. Org. Coat 20 105
[6] Errico L A, Renteria M, Weissmann M 2005 Phys. Rev. B 72 8
[7] Inaba K, Hitosugi T, Hirose Y, Furubayashi Y, Kinoda G, Yamamoto Y, Kim T W, Fujioka H, Shimada T, Hasegawa T 2006 Jpn. J. Appl. Phys. Part 2-Lett. Express 45 114
[8] Li G K, Zhang X Q, Wu H Y, Huang W G, Jin J L, Sun Y, Cheng Z H 2009 Chin. Phys. B 18 3551
[9] Hung W C, Fu S H, Tseng J J, Chu H, Ko T H 2007 Chemosphere 66 2142
[10] Mardare D, Nica V, Teodorescu C M, Macovei D 2006 Paris, France, F Sep 04-08, Elsevier Science Bv.
[11] Zhang Y, Tang C Q and D J 2005 Acta Phys. Sin. 54 323 (in Chinese) [张 勇、 唐超群、 戴 君 2005 物理学报 54 323]
[12] Yin X, Xiang J N, Jian L X, Hu B N 2005 Chin. J. Appl. Chem. 22 6 (in Chinese) [尹 霞、 向剑南、 翦立新、 胡波年 2005 应用化学 22 6]
[13] Rossman G R, Smyth J R 1990 Am. Mineral 75 775
[14] Hammer V M F, Beran A 1991 Mineral Petrol 45 1
[15] Vlassopoulos D , Rossman G R, Haggerty S E 1993 Am. Mineral 78 1181
[16] Xia Q K, Yang X Z, Hao Y T, Sheng Y M, Li P 2007 Earth Science Frontiers 14 10 (in Chinese) [夏群科、 杨晓志、 郝艳涛、 盛英明、 李 佩 2007 地学前缘 14 10]
[17] Yang X Z, Xia Q K, Deloule E, Dallai L G, Fan Q C, Feng M 2008 Chemical Geology 256 33
[18] Sheng Y M, Xia Q K, Dallai L G, Yang X Z, Hao Y T 2007 Geochimica et Cosmochimica Acta 71 2079
[19] Johnson O W, Ohlsen W D, Kingsbury P I 1968 Phys. Rev. 175 1102
[20] Johnson O W , Paek S H, Deford J W 1975 J. Appl. Phys. 46 1026
[21] Klauer S, Wohlecke M 1992 Euro. Phys. Lett. 20 439
[22] Klauer S, Wohlecke M 1994 Phys. Rev. B 49 158
[23] Hippel A V, Kalnajas J, Westphal W B 1962 J. Phys. Chem. Solids 23 779
[24] Bromiley G D, Hilaret N, McCammon C 2004 Geophys. Res. Lett. 31 1029
[25] Bromiley G D, Hilairet N 2005 Mineral Mag. 69 345
[26] Sheng Y M, Xia Q K, Hao Y T 2007 Acta Petrologica ET Mineralogica 26 269 (in Chinese) [盛英明、 夏群科、 郝艳涛 2007 岩石矿物学杂志 26 269]
[27] Xu L, Tang C Q, Dai L , Tang D H, Ma X G 2007 Acta Phys. Sin. 56 1048 (in Chinese) [徐 凌、 唐超群、 戴 磊、 唐代海、 马新国 2007 物理学报 56 1048]
[28] Nakamoto K, Marghoshes M, Rundle R E 1955 J. Am. Chem. Soc. 77 6480
[29] Beran A, Zemann J 1971 Tschermaks Min. Petr. Mitt. 15 71
[30] Mazharul M I, Thomas B, Andrea G 2007 Phys. Rev. B 76 045217
[31] Chen J, Rulis P, Ouyang L Z, Satpathy S, Ching W Y 2006 Phys. Rev. B 74 235207
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