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One‐Band One‐Site Model for Crystal Imperfections
Author(s) -
Fowler W. B.
Publication year - 1968
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19680260228
Subject(s) - simple (philosophy) , scheme (mathematics) , electronic band structure , crystal (programming language) , physics , mathematics , theoretical physics , statistical physics , quantum mechanics , computer science , mathematical analysis , philosophy , epistemology , programming language
The one‐band one‐site model for crystal imperfections, introduced by Koster and Slater, is critically examined. A simple improvement scheme, which is equivalent to a many‐band one‐site model, is proposed. These ideas are tested on a case for which exact solutions are known, namely, a one‐dimensional potential well. It is found that the one‐band one‐site approximation gives rather unreliable results, in general, and that the improvement scheme is indeed an improvement, converging to the exact answer as the one‐site approximation becomes exact.