Computer Modelling of Defects in Ba<sub>2</sub>YNbO<sub>6</sub>
نویسندگان
چکیده
Abstract The structural properties of Ba 2 YNbO 6 were adjusted and compared with experimental data through an interatomic potential that was optimized here is based on a model known as the shell used in this work for oxygen ions. Intrinsic extrinsic defects calculated minimization crystal lattice energy computational modeling. Calculations showed rare earth ions prefer to incorporate Y 3+ site Mn 4+ Nb 5+ site, thus being more energetically favorable.
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2022
ISSN: ['1742-6588', '1742-6596']
DOI: https://doi.org/10.1088/1742-6596/2298/1/012006