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Journal Article

Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study

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Hülsen,  Björn
Theory, Fritz Haber Institute, Max Planck Society;

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

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0903.2228v2.pdf
(Preprint), 476KB

PRL-103-046802-2009.pdf
(Publisher version), 547KB

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Citation

Hülsen, B., Scheffler, M., & Kratzer, P. (2009). Structural stability and magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density-functional theory study. Physical Review Letters, 103(4): 046802. doi:10.1103/PhysRevLett.103.046802.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-F893-D
Abstract
A computational study of the epitaxial Co2MnSi(001)=MgO(001) interface relevant to tunneling magnetoresistive devices is presented. Employing ab initio atomistic thermodynamics, we show that the Co or MnSi planes of bulk-terminated Co2MnSi form stable interfaces, while pure Si or pure Mn termination requires nonequilibrium conditions. Except for the pure Mn interface, the half-metallic property of bulk Co2MnSi is disrupted by interface bands. Even so, at homogeneous Mn or Co interfaces these bands contribute little to the minority-spin conductance through an MgO barrier, and hence such terminations could perform strongly in tunneling magnetoresistive devices.