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Single dopings of Mn and Fe in Si are investigated using 8-, 64-, and216-atom supercells and a first-principles method based on density functionaltheory. Between the two transition metal elements (TMEs), atom sizes play anessential role in determining the contraction or the expansion of neighboringatoms around the TME dopant at a substitutional site. At a tetrahedralinterstitial site, there is only expansion. Magnetic moments/TME at the twosites are calculated. Physical origins for these inter-related properties arediscussed. A few suggestions about the growth of these Si-based alloys aregiven.

physical review. b, condensed matter and materials physics

Studies of single doping of Mn and Fe in Si to deduce simple guidelines  in selecting transition metal elements for growing Si-based spintronic  materials