Electronic structure calculations of GaAs inversion domain boundaries (IDBs) on different planes are reported. The resulting interface energies are analyzed in terms of the number of "wrong" bonds (Ga-Ga and As-As) and their mutual compensation. The compensation energy varies roughly inversely proportionally to the distance between the wrong bonds. This favors local compensation in stoichiometric material. This automatically occurs for {110} planes or by chemical reconstruction for other planes. Ga-rich IDBs are predicted to have low energy in either Ga-rich or n-type material.
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Lambrecht et al. (1992) studied this question.
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