Distribution of doped Mn at the Σ3 (112) grain boundary in Ge

Details Distribution of doped Mn at the Σ3 (112) grain boundary in Ge Distribution of doped Mn at the Σ3 (112) grain boundary in Ge

2010-05-21

arxiv.org/abs/1005.3904v1

Journal of Physics and Chemistry of Solids 71 (2010) 370-374

Physics

Condensed Matter

Materials Science

18 pages, 5 figures

Scientific paper

10.1016/j.jpcs.2010.01.002

Using first-principles density functional theory method, we have investigated the 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 substitutional sites are energetically favorable over the interstitial ones for Mn. The binding energy of Mn varies with lattice sites in the boundary region, and hence a non-uniform distribution of Mn nears the boundary. However, the average of their segregation energy is quite small, thus no remarkable grain boundary segregation of Mn is predicted. Due to volume expansion at the grain boundary, the spin polarization of Mn is slightly enhanced. Overall, we find that the magnetism of Mn-doped Ge is not sensitively dependent on the grain structure.

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