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Band structure of solids from clusters SCF potentials (1995)

Nour, Safouh ; Chermette, Henry

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 53 (1995), S. 83-91

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560530112

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