Abstract
An ab initio calculation based on pseudopotential density-functional theory is used. A supercell with 128 atoms is adopted in Car-Parrinello scheme. We study the antistructure pairs (GaAS-AsGa, both nearest neighbor and next-nearest-neighbor cases, and the vacancy antisite interstitials (VGa + GaAs + Asi), both nearest-interstitial and next-nearest-interstitial cases. For the nearest-neighbor antistructure pair a metastable configuration is found. For the vacancy antisite interstitial defects it is observed that the nearest-interstitial case is spontaneously recombined whereas the next nearest-interstitial case is stable with the final electronic structure similar to the combination of isolated Asi plus VGa + GaAs defects.
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