Abstract
The results of (quantum) embedded cluster calculations are shown to be a source of information which can be added to that obtained from available experimental techniques in order to understand the nature and propeities of bulk/surface local defects in crystals. A variety of methods have been proposed lo perform such embedded cluster calculations. One, is the Ab Initio Environment Model Potential Method. It allows for the calculation of the energy and wave function of a molecular cluster embedded in a frozen crystalline environment, or, alternatively, it is a first step in a self-con si stent building block technique capable of including polarization effects at an ab initio level. The method has been successfully applied (at the level of the cluster embedded in a frozen environment,) to the theoretical study of the local geometry distortions around the impurity in the NaCl.Cu +, CaF 2> :Cr + and CaF 2 :Cr 3+ systems.
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Barandiaran, Z., Seijo, L. (1994). Embedded-Cluster Calculations. In: Catlow, C.R.A. (eds) Defects and Disorder in Crystalline and Amorphous Solids. NATO ASI Series, vol 418. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1942-9_15
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DOI: https://doi.org/10.1007/978-94-011-1942-9_15
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