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

Abstract

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${}_{\mathrm{i}nt}$) are half-metallic. For Mn${}_{\mathrm{i}nt}$ 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.

5 pages, 4 figures, PRL accepted

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Cited by in corpus (8)

• Coordination-driven magnetic-to-nonmagnetic transition in manganese doped silicon clusters
• MnSi${}_{1.7}$ nanoparticles embedded in Si: Superparamagnetism with a collective behavior
• 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
• Surfactant mediated growth of ferromagnetic Mn δ-doped Si
• Absence of halfmetallicity in defect-free Cr, Mn-delta-doped Digital Magnetic Heterostructures
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• Atomic-scale detection of magnetic impurity interactions in bulk semiconductors
• A Novel Route for the Inclusion of Metal Dopants in Silicon