Abstract
AbstractDifferent approaches to the study of local defects in perfect crystals are compared as applied to the classical problem of substitutional impurities in tight binding (TB) cubic metals. The standard embedding procedure proposed by Koster and Slater (KS) is perfectly suited for this problem and its results are taken as a reference. It is so possible to evaluate the performance of isolated cluster (IC) calculations, and of those “perturbed cluster” approaches which correct the cluster molecular solution by a suitable coupling operator (MLEC schemes). It is shown that while IC results are affected by enormous relative errors at small perturbations even with large clusters, the MLEC approach is very effective in accounting for the presence of the surrounding media and reproducing the correct electronic structure within the cluster.
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