Phase stability in substitutionally Mn-doped GaAs: Role of lattice constraint

Phase stability of GaxMn1−xAs alloy with a zincblende structure over the whole Mn composition is investigated by means of the full-potential linearized augmented plane-wave method and the cluster expansion method, and role of a lattice constraint from substrate on the phase stability is discussed. The calculated results demonstrate a phase separated type phase diagram with a miscibility gap even when the lattice constraint by changing the lattice constant is imposed, where the critical temperature is found to decrease with increasing the lattice constant. Thus, the elastic constraint from the substrate acts to help stabilize a solid solution so as to realize the magnetic semiconductor with higher Mn composition.