Band structure of solids from clusters SCF potentials

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.