Charge-dependent migration pathways for the Ga vacancy in GaAs

Fedwa El-Mellouhi and Normand Mousseau
Phys. Rev. B 74, 205207 – Published 16 November 2006

Abstract

Using a combination of the local-basis ab initio program SIESTA and the activation-relaxation technique we study the diffusion mechanisms of the gallium vacancy in GaAs. Vacancies are found to diffuse to the second neighbor using two different mechanisms, as well as to the first and fourth neighbors following various mechanisms. We find that the height of the energy barrier is sensitive to the Fermi level and generally increases with the charge state. Migration pathways themselves can be strongly charge dependent and may appear or disappear as a function of the charge state. These differences in transition state and migration barrier are explained by the charge transfer that takes place during the vacancy migration.

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  • Received 14 June 2006

DOI:https://doi.org/10.1103/PhysRevB.74.205207

©2006 American Physical Society

Authors & Affiliations

Fedwa El-Mellouhi*

  • Département de physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal, Case Postale 6128, succ. Centre-ville, Montréal, Québec H3C 3J7, Canada

Normand Mousseau

  • Service de Recherches de Métallurgie Physique, Commissariat l’énergie atomique–Saclay, 91191 Gif-sur-Yvette, France

  • *Electronic address: f.el.mellouhi@umontreal.ca
  • Permanent address: Département de physique and Regroupement québécois sur les matériaux de pointe, Université de Montréal, Case Postale 6128, succ. Centre-ville, Montréal, Québec H3C 3J7, Canada. Electronic address: Normand.Mousseau@umontreal.ca

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Issue

Vol. 74, Iss. 20 — 15 November 2006

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