67 research outputs found
First-principles study of As interstitials in GaAs: Convergence, relaxation, and formation energy
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, -type or semi-insulating GaAs.Comment: 10 pages, 5 figure
Structure of the energetic spectrum and dispersion laws in tetragonal crystals of the class D4
High-resolution X-ray diffraction studies of the GaAs structures grown at a low temperature and periodically δ-doped with antimony and phosphorus
As cluster array formation in GaAs grown by molecular-beam epitaxy at a low temperature and δ-doped with phosphorus
Characters of the irreducible nonequivalent loaded corepresentations of some point groups
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