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Title: First-principles study on the electronic and optical properties of Na₀.₅Bi₀.₅TiO₃lead-free piezoelectric crystal
Authors: Zeng, M
Or, DSW 
Chan, HLW 
Keywords: Ab initio calculations
Bismuth compounds
Optical constants
Optical properties
Piezoelectric materials
Sodium compounds
Valence bands
Issue Date: 15-Feb-2010
Publisher: American Institute of Physics
Source: Journal of applied physics, 15 Feb. 2010, v. 107, no. 4, 043513, p. 1-5 How to cite?
Journal: Journal of applied physics 
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.
ISSN: 0021-8979 (print)
1089-7550 (online)
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
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