| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-Principles Calculations of the Structural, Electronic and Optical Properties of BaZrxTi1−xO3 (x=0, 0.25, 0.5, 0.75) |
| ZHAO Xin-Yin, WANG Yue-Hua**, ZHANG Min, ZHAO Na, GONG Sai, CHEN Qiong
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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 Xin-Yin, WANG Yue-Hua, ZHANG Min et al 2011 Chin. Phys. Lett. 28 067101 |
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Abstract The pseudo-potential plane wave (PP-PW) method with the generalized gradient approximation (GGA) is used to calculate the structural, electronic and optical properties of cubic and tetragonal BaZrxTi1−xO3(BZT) (x= 0, 0.25, 0.5, 0.75). The calculated structural parameters are found to be in good agreement with the experimental data. The energy band structure density of states (DOS) are obtained, which indicates that the Zr substitute can induce the band gap widening of BaTiO3. Furthermore, their optical properties are also calculated and analyzed in detail. It is shown that the dielectric imaginary part of BZT decreases as x (Zr concentration) increases.
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| Keywords:
71.15.Mb
73.20.At
78.20.Ci
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Received: 02 January 2011
Published: 29 May 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] Schneider S, Kennard M A and Waser R 2000 Mater. Res. Soc. Symp. Proc. 596 109
[2] Cole M W, Nothwang W D, Hubbard C, Ngo E and Ervin M 2003 J. Appl. Phys. 93 9218
[3] Kumar A and Manavalan S G 2005 Surf. Coat. Tech. 198 406
[4] Wu T B, Wu C M and Hong B 1996 Appl. Phys. Lett. 69 2659
[5] Yu Z, Guo R and Bhalla A S 2000 Appl. Phys. Lett. 77 1535
[6] Zhai J W, Yao X and Chen H 2004 Ceram. Int. 30 1237
[7] Tang X G, Chew K H and Chan H L W 2004 Acta. Mater. 52 5177
[8] Takanori H, Minoru N, Takao A, Takanori O, Toshio K, Masakazu M, Hitoshi T and Tomoji K 2007 J. Laser. Micro/Nanoengin. 2 166
[9] Jeong I K, Park C Y, Ahn J S, Park S and Kim D J 2010 Phys. Rev. B 81 214119
[10] Cai M Q, Yin Z and Zhang M S 2003 Appl. Phys. Lett. 83 2805
[11] Gong S, Wang Y H, Zhao N and Duan Y F 2010 Chin. Phys. Lett. 27 037103
[12] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[13] Payne M C, Teter M P, Allan D C and Arias T A 1992 Rev. Mod. Phys. 64 1045
[14] Saha S, Sinha T P and Mookerjee A 2000 Phys. Rev. B 62 8828
[15] Hudson L T, Kurtz R L, Robey S W, Temple D and Stockbaner R L 1993 Phys. Rev. B 47 1174
[16] He H Y, Orlando R, Blanco M A, Pandey R, Amzallag E, Baraille I and Rerat M 2006 Phys. Rev. B 74 195123
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