Abstract
Abstract The problem of the Quantum-Mechanical evaluation of energy changes involved in local defect processes in crystals is discussed. The Perturbed Cluster approach [J. Molec. Catal., 82, 229 (1993)] is taken as a reference. It is shown that several contributions to the defect formation energy must be added, which require the use of auxiliary “associated models”. The charge-balance problem is examined in more detail, where the appropriate associated model is the “perturbative-variational” one. Alkali ion migration in alpha-quartz is taken as an example.
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