Author:
Figueiredo Derinaldo S.,Mattos Emanuel Felipe dos S.,Araujo Romel M.
Abstract
Abstract
The structural properties of Ba2YNbO6 were adjusted and compared with experimental data through an interatomic potential that was optimized here and is based on a model known as the shell model used in this work for oxygen ions. Intrinsic and extrinsic defects were calculated based on the minimization of the crystal lattice energy through computational modeling. Calculations showed that rare earth ions prefer to incorporate the Y3+ site and Mn4+ the Nb5+ site, thus being more energetically favorable.
Subject
General Physics and Astronomy
Cited by
1 articles.
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