Physics – Condensed Matter – Materials Science
Scientific paper
2011-01-07
Phys. Rev. B 66, 195302 (2002)
Physics
Condensed Matter
Materials Science
10 pages, 5 figures
Scientific paper
10.1103/PhysRevB.66.195302
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split interstitial in GaAs as an example. Supercells containing up to 217 atoms and a variety of {\bf k}-space sampling schemes are considered. It is shown that a good description of the localized defect state dispersion and charge state transition levels requires at least a 217-atom supercell, although the defect structure and atomic relaxations can be well converged in a 65-atom cell. Formation energies are calculated for the As split interstitial, Ga vacancy, and As antisite defects in GaAs, taking into account the dependence upon chemical potential and Fermi energy. It is found that equilibrium concentrations of As interstitials will be much lower than equilibrium concentrations of As antisites in As-rich, $n$-type or semi-insulating GaAs.
Morgan Christopher G.
Papoulias P.
Schick J. T.
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