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.

• Received 5 November 1991

DOI:https://doi.org/10.1103/PhysRevLett.68.1363