Abstract
We show via first principle calculations why the antistructure-pair (Ga As–AS Ga) in the nearest neighbor (nn) configuration is not experimentally detected. A low energy barrier for the concerted exchange mechanism is seen to be responsible for the recovery of the ideal crystal structure. This explains the fact that, although energetically more favorable when compared with the next nearest neighbor (nnn) case, the nn antistructure-pair is not observed at room temperature.
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