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Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics
Joint Authors
Noguchi, Yuji
Inoue, Ryotaro
Miyayama, Masaru
Source
Advances in Condensed Matter Physics
Issue
Vol. 2016, Issue 2016 (31 Dec. 2016), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2016-03-23
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
We investigate the role of Fe in the electronic structure of ferroelectric LiNbO3 by density-functional theory calculations.
We show that Fe2+ on the Li site (Fe2+Li) features a displacement opposite to the direction of spontaneous polarization and acts as a trigger for the bulk photovoltaic (PV) effect.
In contrast to Fe3+ on the Li site that forms the defect states (1e, a, and 2e) below the conduction band minimum, the reduction from Fe3+ to Fe2+ accompanied by a lattice relaxation markedly lowers only the a state (dz2) owing to a strong orbital hybridization with Nb-4d.
The a state of Fe2+Li provides the highest electron-occupied defect state in the middle of the band gap.
A reduction treatment of Fe-LN is expected to increase the concentration of Fe2+ and therefore to enhance the PV effect under visible light illumination.
American Psychological Association (APA)
Noguchi, Yuji& Inoue, Ryotaro& Miyayama, Masaru. 2016. Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics. Advances in Condensed Matter Physics،Vol. 2016, no. 2016, pp.1-10.
https://search.emarefa.net/detail/BIM-1094931
Modern Language Association (MLA)
Noguchi, Yuji…[et al.]. Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics. Advances in Condensed Matter Physics No. 2016 (2016), pp.1-10.
https://search.emarefa.net/detail/BIM-1094931
American Medical Association (AMA)
Noguchi, Yuji& Inoue, Ryotaro& Miyayama, Masaru. Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics. Advances in Condensed Matter Physics. 2016. Vol. 2016, no. 2016, pp.1-10.
https://search.emarefa.net/detail/BIM-1094931
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1094931