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Electrostatic models for surfaces of ionic crystals

โœ Scribed by P.A. Cox; F.W.H. Dean; A.A. Williams


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
332 KB
Volume
33
Category
Article
ISSN
0042-207X

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Cluster models of ionic crystals: Band g
โœ M. Berrondo; J. F. Rivas-Silva ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 395 KB

We performed electronic ab initio calculations of ion clusters simulating a piece of ionic crystal. Our main interest here is to estimate the (direct) energy band gap from the cluster energy levels. The model consists of a central cation surrounded by four shells of ions, with additional point charg