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Cluster models of ionic crystals: Band gaps
Author(s) -
Berrondo M.,
RivasSilva J. F.
Publication year - 1996
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/(sici)1097-461x(1996)57:6<1115::aid-qua9>3.0.co;2-w
Subject(s) - cluster (spacecraft) , ionic bonding , halide , alkali metal , ion , ionic crystal , band gap , ab initio , chemistry , ab initio quantum chemistry methods , chemical physics , electronic band structure , crystal (programming language) , computational chemistry , molecular physics , condensed matter physics , physics , inorganic chemistry , molecule , computer science , organic chemistry , programming language
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 charges embedding the cluster. We present results for the series of alkali halides with rock‐salt structure. © 1996 John Wiley & Sons, Inc.