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Cyclic-Cluster Mindo/3 Computations of The Lattice Constant and Band Structure of Boron Nitride, Diamond and Silicon Carbide

Published online by Cambridge University Press:  26 February 2011

Lawrence C. Snyder ,
Arthur H. Edwards  and
Peter Deak
Lawrence C. Snyder
Affiliation:
Chemistry Department, State University of New York at Albany, 1400 Washington Avenue, Albany NY 12222
Arthur H. Edwards
Affiliation:
Department of Electrical Engineering, University of North Carolina Charlotte, Charlotte NC 28223
Peter Deak
Affiliation:
Physical Institute of the Technical University of Budapest, Budafoki ut 8, H-1111 Budapest, Hungary
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Abstract

We have employed a 32 atom cyclic-cluster and the Modified Intermediate Neglect of Differential Overlap (MINDO/3) method to compute the lattice constant, band structure, heat of formation and other properties of cubic boron nitride, diamond and silicon nitride. The computational scheme we have employed will permit studies of defects in these materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 162: Symposium F – Diamond, Silicon Carbide and Related Wide Bandgap Semiconductors , 1989 , 327
Copyright
Copyright © Materials Research Society 1990

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References

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