Simple intrinsic defects in GaAs : numerical supplement.

Abstract

This Report presents numerical tables summarizing properties of intrinsic defects in gallium arsenide, GaAs, as computed by density functional theory. This Report serves as a numerical supplement to the results published in: P.A. Schultz and O.A. von Lilienfeld, -Simple intrinsic defects in GaAs‖, Modelling Simul. Mater. Sci Eng., Vol. 17, 084007 (2009), and intended for use as reference tables for a defect physics package in device models.4

Defect reaction network in C-doped GaAs : numerical predictions.

“…One difference in the current calculations from the previous Reports [1][2][3] in these simulation contexts must be noted. The real space grids used in the original simulation contexts for calculations of intrinsic defects proved inadequate to fully converge calculations with supercells containing carbon atoms.…”

“…The details of the computational methods are the same as comprehensively described previously [1,2,3], and will only be summarized here.…”

“…The comparison of LDA and PBE results is a partial assessment of the physical uncertainties within DFT functionals [7]. The pseudopotentials (PP) for Ga and As are the same used for intrinsic defects calculations [1,2] and comprehensively verified [8].…”

“…Results for carbon related defects are presented for 216-site cubic supercells extrapolated to infinitely dilute limits, with selected 64-site and 512-site cubic supercells to verify these results are converged, as demonstrated in PAS09. The simulation contexts presented here correspond to the "LDA" and "PBE" simulation contexts defined in the numerical supplement for intrinsic defects [2].…”

“…The reaction network is deduced from first principles: identifying the initial species mobilized during displacement damage, the arsenic and gallium interstitials, systematically investigating their reactions with dopants and immobile primary displacement damage defects and inserting into the network those reactions that are exothermic, and following this chain of reactions and potentially new mobile reaction products until culminating in immobile defects. (henceforth "PAS09"), and its supplement with numerical tables of intrinsic defect propertiescharge transition defect level energies, formation energies, diffusion-published as a SAND Report [2]. Assessment of defect reaction network energies involving only intrinsic defects use values presented in these earlier works.…”