| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Electronic Structure and Optical Properties of SrBi2A2O9(A=Nb,Ta) |
| ZHAO Na, WANG Yue-Hua**, ZHAO Xin-Yin, ZHANG Min, GONG Sai
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Department of Physics, China University of Mining and Technology, Xuzhou 221116
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| Cite this article: |
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ZHAO Na, WANG Yue-Hua, ZHAO Xin-Yin et al 2011 Chin. Phys. Lett. 28 077101 |
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Abstract The first-principles calculation is performed to investigate the energy band structures, density of states (DOS) and optical properties of SrBi2A2O9 (A=Nb,Ta), by using density functional theory (DFT) with the generalized gradient approximation (GGA). The results show that the band−gap of SrBi2Nb2O9 is smaller than that of SrBi2Ta2O9, and that there are strong hybridizations of A−O bands, which play very important roles in the electronic properties and optical responses of SrBi2A2O9. SrBi2Ta2O9 stimulates much higher photocatalytic activity than SrBi2Nb2O9, which is due to its suitable crystal structure.
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| Keywords:
71.15.Mb
73.20.At
78.20.Ci
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Received: 03 January 2011
Published: 29 June 2011
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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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73.20.At
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(Surface states, band structure, electron density of states)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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[1] Aurivillius B 1949 Ark. Kemi. 1 463
[2] Kennedya B J et al 2008 J Solid State Chem. 181 1377
[3] Kennedy B J et al 2003 Solid State Commun. 126 653
[4] Graves P R et al 1995 J. Solid State Chem. 114 112
[5] Dhage S R et al 2006 Mater. Chem. Phys. 98 344
[6] Watanabe T and Funakubo H 2005 J. Solid State Chem. 178 64
[7] Macquart R and Kennedy B J 2001 J. Solid State Chem. 160 174
[8] Ismunandar and Kennedy B J 1996 J. Solid State Chem. 126 135
[9] Blake S M et al 1997 J. Mater. Chem. 7 1609
[10] Subbarao E C 1962 J. Phys. Chem. Solids 23 665
[11] Li Y X et al 2010 Int. J. Hydrogen Energy 35 2652
[12] Li Y X et al 2008 J. Solid State Chem. 181 2653
[13] Shimizu K I et al 2004 Phys. Chem. Chem. Phys. 6 1064
[14] Kudo A et al 2000 J. Phys. Chem. B 104 571
[15] Cohen R E and Krakauer H 1990 Phys. Rev. B 42 6416
[16] Sawada H, Hamada N and Terakura K 1997 Physica B 237-238 46
[17] Sai G et al 2010 Chin. Phys. Lett. 27 037103
[18] Feng Z B et al 2008 Solid State Commun. 148 472
[19] Stachiotti M G et al 2000 Phys. Rev. B 61 14434
[20] Zhang J, Yin Z and Zhang M S 2002 Appl. Phys. Lett. 81 4778
[21] Saha S and Sinha T P 2000 Phys. Rev. B 62 8828
[22] Wang G Y, Wang Y J and Song B J 2002 J. Hebei University of Technology 31 1 (in Chinese)
[23] Hu C C and Teng H 2007 Appl. Catal. A Gen. 331 44
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