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Relationship between the structure and optical properties of lithium tantalate at the zero-birefringence point
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Huband, Steven, Keeble, D. S., Zhang, N., Glazer, A. M., Bartasyte, A. and Thomas, Pam A. (2017) Relationship between the structure and optical properties of lithium tantalate at the zero-birefringence point. Journal of Applied Physics, 121 (2). 024102. doi:10.1063/1.4973685 ISSN 0021-8979.
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Official URL: http://dx.doi.org/10.1063/1.4973685
Abstract
The structure of lithium tantalate powders has been investigated using neutron diffraction between room temperature and 445 K, which includes the zero-birefringence point. As the temperature increases, the displacement of the Ta atom from the centre of the O octahedra and the tilt of the octahedra both decrease linearly in the range investigated. The measured structures form the basis of a range of density functional theory calculations utilizing the WIEN2 k code, with a focus on calculating the optical properties. These calculations are sensitive to the small structural changes measured in this temperature range; the calculated birefringence changes are consistent with the changes measured experimentally. Further, by investigating the effect of each atom in isolation, it can be shown that the birefringence of lithium tantalate mainly depends on the Ta displacement and the octahedral tilt, with the linear change in these as a function of temperature producing the change in birefringence with temperature, which results in it becoming zero-birefringent. This work demonstrates the unique material insights that can be obtained by combining density functional calculations with precise structural studies.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||
Library of Congress Subject Headings (LCSH): | Lithium tantalate -- Analysis, Neutrons -- Diffraction | ||||||
Journal or Publication Title: | Journal of Applied Physics | ||||||
Publisher: | Journal of Applied Physics | ||||||
ISSN: | 0021-8979 | ||||||
Official Date: | 10 January 2017 | ||||||
Dates: |
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Volume: | 121 | ||||||
Number: | 2 | ||||||
Article Number: | 024102 | ||||||
DOI: | 10.1063/1.4973685 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons open licence) | ||||||
Date of first compliant deposit: | 11 August 2017 | ||||||
Date of first compliant Open Access: | 11 August 2017 | ||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Advantage West Midlands (AWM), France. Agence nationale de la recherche (ANR) | ||||||
Grant number: | EP/F042787/1 (EPSRC), Science City Energy Futures Project Hydrogen Energy (AWM), ANR-11-LABX-0001-01 (ANR) |
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