Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer delta doping of interstitial Mn (Mn_int) are half-metallic. For Mn_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 substitutional Mn. Contrary to widespread belief, the present study demonstrates that 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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