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American Institute of Physics, The Journal of Chemical Physics, 23(140), p. 234113

DOI: 10.1063/1.4883737

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Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

Journal article published in 2014 by Yanlu Li, Simone Sanna ORCID, Wolf Gero Schmidt ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Intrinsic point defects in LiNbO3, i.e., isolated Nb antisites and Li as well Nb vacancies, are investigated from first-principles within the Slater-Janak transition state model. Thereby the electronic structure of the investigated defects is calculated with hybrid exchange-correlation functionals. This approach allows for the calculation of charge transition levels without comparing the total energies of differently charged supercells. The obtained results are in agreement with previous hybrid density-functional theory calculations based on total-energy differences. Li and Nb vacancies can be formed in the \documentclass[12pt]{minimal}\begin{document}$\mathrm{V}_\mathrm{Li}^-$\end{document}V Li − and \documentclass[12pt]{minimal}\begin{document}$\mathrm{V}_\mathrm{Nb}^{5-}$\end{document}V Nb 5− charge states only, as long as the host is not strongly p-type or n-type, respectively. NbLi antisites may capture one or two electrons, forming the defect states often referred to as small bound polaron and bi-polaron.