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http://hdl.handle.net/10397/2489
| Title: | First-principles study on the electronic and optical properties of Na₀.₅Bi₀.₅TiO₃lead-free piezoelectric crystal | Authors: | Zeng, M Or, DSW Chan, HLW |
Issue Date: | 15-Feb-2010 | Source: | Journal of applied physics, 15 Feb. 2010, v. 107, no. 4, 043513, p. 1-5 | Abstract: | First-principles calculation is used to study the structural, electronic, and optical properties of Na₀.₅Bi₀.₅TiO₃(NBT) lead-free piezoelectric crystal. The band structure calculation reveals that NBT has a direct band gap of 2.1 eV. The calculated imaginary part of dielectric function indicates interband transition mainly from O 2p valence bands to Ti 3d and Bi 6p conduction bands in the low-energy region. The calculated absorption spectrum is in agreement with the available experimental data. Based on the fit of the result of optical abruption spectrum, the optical band gap is estimated to be 3.03 eV. Other optical constants, such as refractive index, extinction coefficient, energy-loss spectrum, and reflectivity are discussed in details. Those found show that NBT has the potential applications in optoelectrics. | Keywords: | Ab initio calculations Bismuth compounds Optical constants Optical properties Piezoelectric materials Sodium compounds Valence bands |
Publisher: | American Institute of Physics | Journal: | Journal of applied physics | ISSN: | 0021-8979 | EISSN: | 1089-7550 | DOI: | 10.1063/1.3309407 | Rights: | © 2010 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 M. Zeng, S.W. Or & H.L.W. Chan. J. Appl. Phys. 107, 043513 (2010) and may be found at http://link.aip.org/link/?jap/107/043513 |
| Appears in Collections: | Journal/Magazine Article |
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|---|---|---|---|---|
| JApplPhys_107_043513.pdf | 573.91 kB | Adobe PDF | View/Open |
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