We present a theoretical study of the structural stability and the ground-state electronic distribution of a (GaAs)1/(InAs)1 superlattice grown along the [111] direction. The calculations were carried out self-consistently using norm-conserving pseudopotentials in the local-density approxima- tion. We find that the unrelaxed superlattice with a single anion-cation bond length is unstable with respect to disproportionation into the binary systems. By allowing for relaxation through plane displacements along the [111] directions under the constraints of having only two different bond lengths, the energy may be significantly lowered, but the superlattice remains unstable. The effects of deformation, chemical exchange, and relaxation on the valence charge distribution are investigated and the peculiar characteristics of the chemical bond in the superlattice are pointed out.

Structural stability and valence charge density in (GaAs)1(InAs)1 (111) superlattice / Magri, Rita; CALANDRA BUONAURA, Carlo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 40:(1989), pp. 3896-3904.

Structural stability and valence charge density in (GaAs)1(InAs)1 (111) superlattice

MAGRI, Rita;CALANDRA BUONAURA, Carlo
1989

Abstract

We present a theoretical study of the structural stability and the ground-state electronic distribution of a (GaAs)1/(InAs)1 superlattice grown along the [111] direction. The calculations were carried out self-consistently using norm-conserving pseudopotentials in the local-density approxima- tion. We find that the unrelaxed superlattice with a single anion-cation bond length is unstable with respect to disproportionation into the binary systems. By allowing for relaxation through plane displacements along the [111] directions under the constraints of having only two different bond lengths, the energy may be significantly lowered, but the superlattice remains unstable. The effects of deformation, chemical exchange, and relaxation on the valence charge distribution are investigated and the peculiar characteristics of the chemical bond in the superlattice are pointed out.
40
3896
3904
Structural stability and valence charge density in (GaAs)1(InAs)1 (111) superlattice / Magri, Rita; CALANDRA BUONAURA, Carlo. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 40:(1989), pp. 3896-3904.
Magri, Rita; CALANDRA BUONAURA, Carlo
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454810
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 14
  • ???jsp.display-item.citation.isi??? 15
social impact