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4 papers · 2 filters
Zeeman splitting of shallow donors in GaN
Francisco Mireles, Sergio E. Ulloa
The Zeeman splitting of the donor spectra in cubic- and hexagonal-GaN are studied using an effective mass theory approach. Soft-core pseudopotentials were used to describe the chem…
Acceptor binding energies in GaN and AlN
Francisco Mireles, Sergio E. Ulloa
We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calcu…
Tight-binding molecular-dynamics studies of defects and disorder in covalently-bonded materials
Laurent J Lewis, Normand Mousseau
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between struct…
Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)
Ghyslain Boisvert, Normand Mousseau, Laurent J. Lewis
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excelle…