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

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Hülsen, B.
Scheffler, M.
Kratzer, P.
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Abstract
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A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface relevant to tunneling magnetoresistive (TMR) 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 non-equilibrium 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 TMR devices.
Comment: 4 pages, 3 figs
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Condensed Matter - Materials Science, Condensed Matter - Other Condensed Matter
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