For a low defect concentration, it becomes appropriate to model a single point defect in the environment of the remaining solid. However, in the case of a solid solution, the single-defect model is not appropriate as the stoichiometry change is introduced by a regular substitution of the host-crystal atoms by those of other chemical species. In this case the periodic (supercell) point-defect model is more appropriate.
CITATION STYLE
Evarestov, R. A. (2012). Modeling and LCAO Calculations of Point Defects in Crystals. In Springer Series in Solid-State Sciences (Vol. 153, pp. 489–540). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-3-642-30356-2_10
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