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The Journal of Chemical Physics : First-principles study of crystal structure, electronic structure, and secondharmonic generation in a polar double perovskite Bi2ZnTiO6

By Sheng Ju and Guang-Yu Guo

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Book Id: WPLBN0002169521
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 18 November 2008

Title: The Journal of Chemical Physics : First-principles study of crystal structure, electronic structure, and secondharmonic generation in a polar double perovskite Bi2ZnTiO6  
Author: Sheng Ju and Guang-Yu Guo
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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And Guang-Yu Guo, S. J. (n.d.). The Journal of Chemical Physics : First-principles study of crystal structure, electronic structure, and secondharmonic generation in a polar double perovskite Bi2ZnTiO6. Retrieved from http://worldebookfair.com/


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Description: Within the density functional theory with the generalized gradient approximation, we present a systematic ab initio investigation of crystal structure, electronic structure, and linear and nonlinear optical responses in a polar double perovskite Bi2ZnTiO6. The effect of B-site ordering is explored by comparing three possible configurations: A-type with alternative Zn and Ti layers stacking along the c axis; C-type with Zn and Ti c axis chains; and G-type with every Zn(Ti) atoms is surrounded by its nearby six Ti(Zn) atoms. It is found that the system with G-type B-site ordering is energetically favorable, which is lower in the total energies of 0.055 and 0.133 eV/formula unit than C-type and A-type, respectively. Optical calculations indicate that all the three configurations show large second-harmonic generation (SHG) coefficients, and the largest static SHG observed in the C-type system reaches 123 (10−9 esu), the value of which is much larger than ever known polar oxides, e.g., 72 (10−9 esu) in LiNbO3. The predicted significant nonlinear optical properties are consistent with the calculated high tetragonality as well as the large off-center displacement of Zn, Ti, and Bi atoms. In particular, a large off-center displacement greater than 0.5 Å in Zn atoms is revealed for the first time. A further microscopic picture is presented via the successful connection of the prominent feature of SHG in Bi2ZnTiO6 with that of the linear optical dielectric function in terms of single-photon and double-photon resonances. Our calculations demonstrate the promising application of Bi2ZnTiO6 in optoelectronics.

 

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