The epitaxial formation energy of a (GaAs)1 (InAs)1 (III) superlattice grown on an InPsubstrate is calculated by using a self-consistent pseudopotential approach within the densityfunctional theory. Atomic configurations are considered which have two distinct bonddistances and correspond to different relaxations along the [111] direction. The minimumenergy is found assigning to the superlattice the same bond distances obtained by minimizingthe total energy of the two binary systems under the epitaxial constraint. For all thegeometries we find that the superlattice is unstable with respect to disproportionation intothe constituents•
Search for stable configuration of (GaAs)1(InAs)1 (111) superlattice / Magri, Rita; CALANDRA BUONAURA, Carlo. - In: SUPERLATTICES AND MICROSTRUCTURES. - ISSN 0749-6036. - STAMPA. - 5:(1989), pp. 1-3.
Search for stable configuration of (GaAs)1(InAs)1 (111) superlattice
MAGRI, Rita;CALANDRA BUONAURA, Carlo
1989
Abstract
The epitaxial formation energy of a (GaAs)1 (InAs)1 (III) superlattice grown on an InPsubstrate is calculated by using a self-consistent pseudopotential approach within the densityfunctional theory. Atomic configurations are considered which have two distinct bonddistances and correspond to different relaxations along the [111] direction. The minimumenergy is found assigning to the superlattice the same bond distances obtained by minimizingthe total energy of the two binary systems under the epitaxial constraint. For all thegeometries we find that the superlattice is unstable with respect to disproportionation intothe constituents•
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