Abstract
Using as a structural unit (“unit cell”) a MeO6 oxygen-octahedral cluster crystal (Me: Nb, Li, vacancy, impurity element) and a semiclassical atomistic approach, computer simulation of large clusters in the structure of a lithium niobate (LiNbO3) crystal doped with trivalent metal. This approach makes it possible to avoid, unavoidable when using a crystal unit cell as a structural unit, the loss of discontinuity and electroneutrality of oxygen octahedra O6 at the edges of the cluster under study, and also allows you to move away from traditional vacancy split models.
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