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Title: Theoretical prediction on the structural, electronic, and polarization properties of tetragonal Bi₂ZnTiO₆
Authors: Wang, H
Huang, H 
Lu, W
Chan, HLW 
Wang, B
Woo, CH
Keywords: Berry phase
Bismuth compounds
Bonds (chemical)
Density functional theory
Dielectric polarisation
Energy gap
Semiconductor materials
Zinc compounds
Issue Date: 1-Mar-2009
Publisher: American Institute of Physics
Source: Journal of applied physics, 1 Mar. 2009, v. 105, no. 5, 053713, p. 1-8 How to cite?
Journal: Journal of applied physics 
Abstract: We present first-principles investigations on the structural, electronic, and polarization properties of Bi₂ZnTiO₆ using density-functional theory within the generalized gradient approximation. The theoretical structure we obtained confirms the extra large tetragonality observed by experiment. The materials exhibit a semiconductor behavior with an indirect band gap determined by the occupied O 2p and unoccupied Bi 6p states. There are strong hybridization effects between Bi–O ions, as well as Ti–O and Zn–O ones. The resulting covalent bondings, having a PbTiO₃-type two-dimensional character, strengthen each other and favor the coupling between the tetragonal distortion of unit cell and the off-center displacement of A and B-site cations and O anions due to the existence of Zn, and result in the large tetragonality of this compound. Berry-phase calculation gives the polarization as high as 122 μC/cm².
ISSN: 0021-8979 (print)
1089-7550 (online)
DOI: 10.1063/1.3086628
Rights: © 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in H. Wang et al., J. Appl. Phys. 105, 053713 (2009) and may be found at
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