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Using first-principles density functional theory method, we have investigatedthe distribution and magnetism of doped Mn atoms in the vicinity of the 3 (112)grain boundary in Ge. We find that at low concentration, the substitutionalsites are energetically favorable over the interstitial ones for Mn. Thebinding energy of Mn varies with lattice sites in the boundary region, andhence a non-uniform distribution of Mn nears the boundary. However, the averageof their segregation energy is quite small, thus no remarkable grain boundarysegregation of Mn is predicted. Due to volume expansion at the grain boundary,the spin polarization of Mn is slightly enhanced. Overall, we find that themagnetism of Mn-doped Ge is not sensitively dependent on the grain structure.

Distribution of doped Mn at the \Sigma 3 (112) grain boundary in Ge