Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/10504
Title: First-principles study on the formation energies of intrinsic defects in LiNbO3
Authors: Li, Q
Wang, B
Woo, CH
Wang, H
Wang, R
Keywords: A. Optical materials
D. Defects
Issue Date: 2007
Publisher: Pergamon-Elsevier Science Ltd
Source: Journal of physics and chemistry of solids, 2007, v. 68, no. 7, p. 1336-1340 How to cite?
Journal: Journal of Physics and Chemistry of Solids 
Abstract: First-principles plane-wave ultrasoft pseudopotential method within local density approach (LDA) has been used to study three possible vacancy-defect models for non-stoichiometric lithium niobate (LiNbO3): (1) the oxygen-vacancy model VO 2 + + 2 VLi -, (2) the niobium-vacancy model 5 NbLi 4 + + 4 VNb 5 -, and (3) the lithium-vacancy model 4 VLi - + NbLi 4 +. The corresponding formation energies are obtained via energy minimization of a supercell. In Nb-rich environment, the calculated defect formation energies, both under oxidation and reduction conditions, show little effect on the intrinsic defect structures. We find that the lithium vacancy model 4 VLi - + NbLi 4 + has the most stable configuration in the non-stoichiometric lithium niobate crystals. Our calculations also show that the formation of any type of neutral defects and Frenkel pairs in a Nb-rich environment is difficult.
URI: http://hdl.handle.net/10397/10504
DOI: 10.1016/j.jpcs.2007.02.035
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