Abstract
The effects of strain on Mn impurities in Si were investigated by using first-principles calculations. It is shown that substitutional Mn is stabilized and that the magnetic moment is maintained when a tensile strain is given. This suggests that the tensile strain is effective for improving the crystallinity of epitaxial films. Under high Mn concentration conditions, the substitutional Mn complex can cause a structural change and decrease the lattice constant of the crystal. Thus, the formation of shrinked epitaxial films can cause a structural change related to the substitutional Mn complexes, which might make it impossible to obtain the ferromagnetic property.
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