170 citations · 215 across the 3 of their papers we have counts for
6 papers
The Kinetic Activation-Relaxation Technique: A Powerful Off-lattice On-the-fly Kinetic Monte Carlo Algorithm
fedwa El-Mellouhi, Normand Mousseau, Laurent J. Lewis
Many materials science phenomena, such as growth and self-organisation, are dominated by activated diffusion processes and occur on timescales that are well beyond the reach of sta…
Gallium self-interstitial relaxation in Gallium Arsenide: an {ab initio} characterization
Marc-André Malouin, Fedwa El-Mellouhi, Normand Mousseau
Ga interstitials in GaAs () are studied using the local-orbital {ab-initio} code SIESTA in a supercell of {216+1} atoms. Starting from eight different initial configuration…
Charge-dependent migration pathways for the Ga vacancy in GaAs
Fedwa El-Mellouhi, Normand Mousseau
Using SIEST-ART, a combination of the local-basis \textit{ab-initio} program SIESTA and the activation-relaxation technique (ART nouveau) we study the diffusion mechanisms of the g…
Thermally-activated charge reversibility of gallium vacancies in GaAs
Fedwa El-Mellouhi, Normand Mousseau
The dominant charge state for the Ga vacancy in GaAs has been the subject of a long debate, with experiments proposing 1, 2 or 3 as the best answer. We revisit this proble…
Self-vacancies in Gallium Arsenide: an ab initio calculation
Fedwa El-Mellouhi, Normand Mousseau
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated…
Sampling the diffusion paths of a neutral vacancy in Silicon with quantum mechanical calculations
Fedwa El-Mellouhi, Normand Mousseau, Pablo Ordejón
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to searc…