Theoretical investigation of a possible MnxSi1-x ferromagnetic semiconductor -: art. no. 113310

We investigate theoretically the possibility of growing, under appropriate conditions, a MnxSi1-x sample with a high enough concentration of substitutional Mn impurities. Through the study of a variety of interstitial and substitutional sites, for a Mn impurity on the Si(100) bare and hydrogenated surface, as well as in adjacent inner layers, we have found that it might be indeed possible to grow such a compound, since the formation energies for the interstitial and substitutional sites at the Si(100) surface are identical. We also suggest means to identify and distinguish these structures experimentally.