Abstract
The technologically important incorporation of extrinsic defects (Mg2+, Fe2+, Fe3+, Er3+, and Nd3+) in LiNbO3 is investigated using density-functional theory combined with thermodynamic calculations. Defect energies, the charge compensation mechanisms, and charge transfer levels, are determined for congruent and stoichiometric compositions. In general, under congruent (Nb2O5-rich) conditions impurities occupy lithium sites, compensated by lithium vacancies. Under stoichiometric (Li2O-rich) conditions, impurities occupy both lithium and niobium sites. The effects of the concentration of Mg on the dominant defect and site occupancy are analyzed. In addition, the thermal ionization energy and relative defect stability order for Fe2+ and Fe3+ are evaluated. The charge transfer levels of impurities with regard to the band structure, and their influences on the optical properties of the material are elucidated.
Recommended Citation
H. Xu et al., "Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃," Physical review B: Condensed matter and materials physics, vol. 82, no. 18, American Physical Society (APS), Nov 2010.
The definitive version is available at https://doi.org/10.1103/PhysRevB.82.184109
Department(s)
Physics
International Standard Serial Number (ISSN)
1098-0121
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2010 American Physical Society (APS), All rights reserved.
Publication Date
01 Nov 2010
