Electron spectroscopy and the electronic structure of KNbO3: First principle calculations
Author
Simsek S.
Koc, H.
Trepakov, V. A.
Mamedov, A. M.
Özbay, Ekmel
Date
2014Source Title
Ferroelectrics
Print ISSN
0015-0193
Publisher
Taylor & Francis Online
Volume
461
Issue
1
Pages
99 - 105
Language
English
Type
ArticleItem Usage Stats
137
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Abstract
The electronic structures of KNbO3were calculated within the density functional theory, and their evolution was analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phase. We carried out electron-energy loss spectroscopy experiments by using synchrotron radiation and compared the results with the theoretical spectra calculated within Density Functional Theory. The dominant role of the NbO6 octahedra in the formation of the energy spectra of KNbO3compound was demonstrated. The anomalous behavior of plasmons in ferroelectrics was exhibited by the function representing the characteristic energy loss in the region of phase transition. © 2014 Copyright Taylor & Francis Group, LLC.
Keywords
Density functional theoryElectron spectroscopy
Energy dissipation
Niobium oxide
Plasmons
Anomalous behavior
Characteristic energy
Electron energy loss
First principle calculations
Symmetry changes
Tetragonal phase
Theoretical spectra
Electronic structure
Permalink
http://hdl.handle.net/11693/28630Published Version (Please cite this version)
http://dx.doi.org/10.1080/00150193.2014.889998Collections
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