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Electronic structure and optical properties of ordered compounds potassium tantalate and potassium niobate and their disordered alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Physica. B, Condensed matter, ISSN 0921-4526, Vol. 407, no 24, 4615-4621 p.Article in journal (Refereed) Published
Abstract [en]

The electronic energy band structure, site and angular momentum decomposed density of states (DOS) of cubic perovskite oxides KNbO 3 and KTaO 3 have been obtained from a first principles density functional based full potential linearized augmented plane wave (FLAPW) method within a generalized gradient approximation (GGA). The total DOS in valence region is compared with the experimental photo-emission spectra (PES). The calculated DOS is in good agreement with the experimental energy spectra and the features in the spectra are interpreted by comparison with the projected density of states (PDOS). The valence band PES is mainly composed of Nb-4d/Ta-5d and O 2p states in KNbO 3 and KTaO 3, respectively. Using the PDOS and the band structure we have analyzed the inter-band contribution to the optical properties of these materials. The real and imaginary parts of the dielectric function have been calculated and compared with experimental data. They are found to be in a reasonable agreement. The role of band structure on the optical properties have been discussed.

Place, publisher, year, edition, pages
2012. Vol. 407, no 24, 4615-4621 p.
Keyword [en]
Disordered alloys, Optical properties
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-184876DOI: 10.1016/j.physb.2012.09.011ISI: 000311026800002OAI: oai:DiVA.org:uu-184876DiVA: diva2:570966
Available from: 2012-11-21 Created: 2012-11-15 Last updated: 2013-01-03Bibliographically approved

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Tarafder, KartickSanyal, BiplabEriksson, Olle
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Materials Theory
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