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On the localization of defects
Author(s) -
Calais JeanLouis
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180234
Subject(s) - wannier function , semiconductor , ionic bonding , impurity , molecule , x ray photoelectron spectroscopy , chemical physics , lattice (music) , hydrogen , chemistry , materials science , core (optical fiber) , molecular physics , condensed matter physics , physics , nuclear magnetic resonance , ion , optoelectronics , organic chemistry , acoustics , composite material
Abstract The range in ordinary space of a defect in a solid, polymer, or a large molecule is an important parameter in many physical and chemical situations like, e.g., substitutional and interstitial impurities in ionic crystals, deep and shallow energy levels in semiconductors, core holes in systems studied by photoelectron spectroscopy, and hydrogen in metals. Both the electronic structure and the lattice of the host molecule or solid are normally influenced by the defect, and it is desirable to treat, as far as possible, these two aspects together. An explicit procedure for investigating the degree of localization is proposed that is based on the direct calculation of Wannier functions and partitioning technique.