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

MPS-Authors
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Wu,  Hua
Theory, Fritz Haber Institute, Max Planck Society;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

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303171.pdf
(Preprint), 846KB

PRL-98-117202-2007.pdf
(Any fulltext), 991KB

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Citation

Wu, H., Kratzer, P., & Scheffler, M. (2007). Density-functional theory study of half-metallic heterostructures: Interstitial Mn in Si. Physical Review Letters, 98(11): 117202. doi:10.1103/PhysRevLett.98.117202.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-0173-E
Abstract
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer δ doping of interstitial Mn (Mnint) are half-metallic. For Mnint concentrations of 1/2 or 1 layer, the states induced in the band gap of -δdoped heterostructures still display high spin polarization, about 85% and 60%, respectively. The proposed heterostructures are more stable than previously assumed δ 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.