First-principles study of strain effects on Mn in Si

• DOI: 10.1016/j.physb.2005.12.169
• Publication Date: 2006-01-31T07:39:07Z
• Authors: S. Yabuuchi; E. Ohta; H. Kageshima; A. Taguchi
• Keywords: Strain (injury)

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.