Ab-initio simulations of self-diffusion mechanisms in semiconductors

Fedwa El-Mellouhi, Normand Mousseau

Research output: Contribution to journalArticle

4 Citations (Scopus)


We present an application of SIEST-A-RT that combines the activation relaxation technique, ART nouveau, and the local-basis ab-initio code SIESTA, to study self-defect migration pathways in semiconductors. SIESTA provides reliable descriptions of defect properties in semiconductors directly comparable to experiment as well as, once combined with ART nouveau, a detailed description of their possible migration mechanisms. We use this package to characterize the properties of vacancies in silicon and GaAs, such as relaxation geometries, formation energies at low and high temperature, diffusion mechanisms and migration barriers. We show here that diffusion in bulk semiconductors is a rich and complex phenomenon that depends not only on the geometry of the defect and the surrounding lattice but also on its charge.

Original languageEnglish
Pages (from-to)658-661
Number of pages4
JournalPhysica B: Condensed Matter
Publication statusPublished - 15 Dec 2007


  • Group III-V (except nitrides)
  • Group IV and compounds
  • Modeling
  • Theoretical methods

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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