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Band structure of solids from clusters SCF potentials
Author(s) -
Nour Safouh,
Chermette Henry
Publication year - 1995
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.560530112
Subject(s) - semiconductor , cluster (spacecraft) , electronic structure , field (mathematics) , electronic band structure , chemistry , coupled cluster , computational chemistry , charge (physics) , chemical physics , statistical physics , atomic physics , physics , molecule , quantum mechanics , computer science , mathematics , pure mathematics , programming language
The possibilities and limits of the molecular orbital theory to deal with the problem of determining electronic structure of solids have been explored. A cluster model based on the charge neutrality in the solid has been used in test calculations on some III–V semiconductors and have given quite satisfactory results. Recommendations are given to widen the field of applications of this procedure. © 1995 John Wiley & Sons, Inc.