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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 |
Issue Date: | 1-Mar-2009 | Source: | Journal of applied physics, 1 Mar. 2009, v. 105, no. 5, 053713, p. 1-8 | 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. | Keywords: | Berry phase Bismuth compounds Bonds (chemical) Density functional theory Dielectric polarisation Energy gap Semiconductor materials Zinc compounds |
Publisher: | American Institute of Physics | Journal: | Journal of applied physics | ISSN: | 0021-8979 | EISSN: | 1089-7550 | 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 http://jap.aip.org/resource/1/japiau/v105/i5/p053713_s1. |
| Appears in Collections: | Journal/Magazine Article |
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|---|---|---|---|---|
| JApplPhys_105_053713.pdf | 1.28 MB | Adobe PDF | View/Open |
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