Abstract
The mechanism of Mn doping in epitaxially grown wurtzite Ga1−xMnxN has been investigated by using first-principles calculations. Although the Mn solubility limit is calculated to be as low as 0.032% under thermodynamical equilibrium, it can be increased by about two orders due to the role of growth surface, reaching several atomic percent, and can be further increased by hydrogen passivation. This work indicates that Ga1−xMnxN can be grown epitaxially with Mn concentration as high as that were used in most theoretical predictions, making it reasonable to expect practical room-temperature ferromagnetic Ga1−xMnxN suitable for spin injector.
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