Electron spectroscopy and the electronic structure of KNbO3: First principle calculations

Date
2014
Advisor
Instructor
Source Title
Ferroelectrics
Print ISSN
0015-0193
Electronic ISSN
Publisher
Taylor & Francis Online
Volume
461
Issue
1
Pages
99 - 105
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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.

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Book Title
Keywords
Density functional theory, Electron spectroscopy, Energy dissipation, Niobium oxide, Plasmons, Anomalous behavior, Characteristic energy, Electron energy loss, First principle calculations, Symmetry changes, Tetragonal phase, Theoretical spectra, Electronic structure
Citation
Published Version (Please cite this version)