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Comparison of different approaches to the study of local defects in crystals. II. Substitutional impurities in the tight-binding approximation

✍ Scribed by C. Pisani; R. Dovesi; P. Ugliengo

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
762 KB
Volume
116
Category
Article
ISSN
0370-1972

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Comparison of different approaches to th
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes
✍ C. Pisani; R. Dovesi; P. Ugliengo 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 701 KB

## Abstract The standard way of treating local defects in crystals is to correct the Green function of the perfect periodic host system so as to account for the defect. This approach, which is termed here as “perturbed crystal”, is compared with a “perturbed cluster” approach where instead the mole