CLUSTER-MODELS OF IONIC-CRYSTALS - BAND-GAPS

Authors
BERRONDO M RIVASSILVA JF
Citation
M. Berrondo et Jf. Rivassilva, CLUSTER-MODELS OF IONIC-CRYSTALS - BAND-GAPS, International journal of quantum chemistry, 57(6), 1996, pp. 1115-1119
Citations number
19
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
57
Issue
6
Year of publication
1996
Pages
1115 - 1119
Database
ISI
SICI code
0020-7608(1996)57:6<1115:COI-B>2.0.ZU;2-#
Abstract
We performed electronic ab initio calculations of ion clusters simulat ing a piece of ionic crystal. Our main interest here is to estimate th e (direct) energy band gap from the cluster energy levels. The model c onsists of a central cation surrounded by four shells of ions, with ad ditional point charges embedding the cluster. We present results for t he series of alkali halides with rock-salt structure. (C) 1996 John Wi ley & Sons, Inc.