Cluster Calculation of B and A1 Impurities in Amorphous Silicon

Autor: J. A. Cogordan, L. E. Sansores, A. A. Valladares
Rok vydání: 1992
Předmět:
Zdroj: MRS Proceedings. 291
ISSN: 1946-4274
0272-9172
DOI: 10.1557/proc-291-355
Popis: 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.
Databáze: OpenAIRE
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