Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si

Details Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si

2007-02-08

arxiv.org/abs/cond-mat/0702200v1

Phys. Rev. Lett. 98, 117202 (2007)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures, PRL accepted

Scientific paper

10.1103/PhysRevLett.98.117202

Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$ concentrations of 1/2 or 1 layer, the states induced in the band gap of $\delta$-doped heterostructures still display high spin polarization, about 85% and 60%, respectively. The proposed heterostructures are more stable than previously assumed $\delta$-layers of {\em substitutional} Mn. Contrary to wide-spread belief, the present study demonstrates that {\em interstitial} Mn can be utilized to tune the magnetic properties of Si, and thus provides a new clue for Si-based spintronics materials.

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