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Cluster Calculation of B and A1 Impurities in Amorphous Silicon

Published online by Cambridge University Press:  01 January 1992

J. A. Cogordan ,
L. E. Sansores  and
A. A. Valladares
J. A. Cogordan
Affiliation:
Instituto de Investigaciones en MaterialesUniversidad Nacional Autónoma de MéxicoApdo. Postal 70-360, 04510 Mexico D. F„ MEXICO.
L. E. Sansores
Affiliation:
Instituto de Investigaciones en MaterialesUniversidad Nacional Autónoma de MéxicoApdo. Postal 70-360, 04510 Mexico D. F„ MEXICO.
A. A. Valladares
Affiliation:
Instituto de Investigaciones en MaterialesUniversidad Nacional Autónoma de MéxicoApdo. Postal 70-360, 04510 Mexico D. F„ MEXICO.
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Abstract

We report our results of molecular structure calculations for B and A1 impurities. From our unoptimized ab initio calculations, we found the molecular electronic wave function to be unstable for both impurities. This instability was removed through a geometry optimization process. Local densities of states (LDOS) were computed for the optimized geometries. They show a rise of a peak at the tail of the valence LDOS; this feature is due to p orbitals of B and Al. The contribution is slightly higher for B than for A1 impurities. Charge contour plots are presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 355
Copyright
Copyright © Materials Research Society 1993

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References

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