Empirical Calculations of the Formation Energies of Intrinsic Defects in Lithium Niobate

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dc.creatorFeng, Shaoxin
dc.creatorJin, Qinghua
dc.creatorLi, Baohui
dc.creatorGuo, Zhenya
dc.creatorDing, Datong
dc.date2000-12-28
dc.date.accessioned2026-07-07T02:39:54Z
dc.date.available2026-07-07T02:39:54Z
dc.descriptionResults of our shell-model calculations concerning the determination of empirical parameters of inter-ionic potentials and the formation energies of point defects in LiNbO3 are presented. We employed the relaxed fitting method which is particularly appropriate for the modeling of low-symmetry structure. Attention is paid to guarantee the simulation precision of the parameters who are sensitive for defect formation energy calculations. It is shown that Li Frenkel disorders are the main intrinsic defects in stoichiometric lithium niobate and Li vacancy model is the dominant defect species in congruent lithium niobate.
dc.description11 pages, 8 tables, 20 references
dc.identifierhttps://arxiv.org/abs/cond-mat/0012499
dc.identifierhttp://arxiv.org/abs/cond-mat/0012499
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/17199
dc.subjectDisordered Systems and Neural Networks
dc.subjectMaterials Science
dc.titleEmpirical Calculations of the Formation Energies of Intrinsic Defects in Lithium Niobate
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