Microscopic study of defects in perovskite oxide

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Through first-principles pseudopotential total-energy calculations, we investigate the formation energetics and the electronic structures and structural properties of the native defects available in LiNbO3. We found that the formation enthalpies of Li-vacancy and Nb-antisite defects where lower compared to other defects. We examined the detailed electronic structures and structural properties of Nb-antisite. We identified a large Jahn-Teller distortion of Nb-antisite that can be induced by light illumination, by which the electronic structure is also remarkably changed. We discuss the role of the bistability of Nb-antisite in the photorefractivity.
Publisher
KOREAN PHYSICAL SOC
Issue Date
2005-09
Language
English
Article Type
Article; Proceedings Paper
Keywords

NONVOLATILE HOLOGRAPHIC STORAGE; DOPED LITHIUM-NIOBATE; FERROELECTRIC MATERIALS; WAVE-GUIDE; LINBO3; CRYSTALS; PSEUDOPOTENTIALS; ENERGETICS; LITAO3

Citation

JOURNAL OF THE KOREAN PHYSICAL SOCIETY, v.47, pp.S329 - S332

ISSN
0374-4884
URI
http://hdl.handle.net/10203/228694
Appears in Collection
NT-Journal Papers(저널논문)
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