Origin of large moments in MnxSi1-x at small x

Shaughnessy, M.; Fong, C. Y.; Snow, Ryan; Kai Liu; Pask, J. E.; Yang, L. H.
July 2009
Applied Physics Letters;7/13/2009, Vol. 95 Issue 2, p022515
Academic Journal
Recently, the magnetic moment/Mn, M, in MnxSi1-x was measured to be 5.0 μB/Mn, at x=0.1%. To understand this observed M, we investigate several MnxSi1-x models of alloys using first-principles density functional methods. The only model giving M=5.0 was a 513-atom cell having the Mn at a substitutional site, and Si at a second-neighbor interstitial site. The observed large moment is a consequence of the weakened d-p hybridization between the Mn and one of its nearest neighbor Si atoms, resulting from the introduction of the second-neighbor interstitial Si. Our result suggests a way to tune the magnetic moments of transition metal doped semiconductors.


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