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Advances in Condensed Matter Physics
Volume 2016, Article ID 2943173, 10 pages
Research Article

Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics

1Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
2Division of Physics, Institute of Liberal Education, School of Medicine, Nihon University, 30-1 Ooyaguchi-kamicho, Itabashi-ku, Tokyo 173-8610, Japan

Received 20 October 2015; Revised 1 March 2016; Accepted 3 March 2016

Academic Editor: Jörg Fink

Copyright © 2016 Yuji Noguchi et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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 () 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 state () owing to a strong orbital hybridization with Nb-4d. The state of 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.