Structural Stability and Magnetic and Electronic Properties of Co_2MnSi(001)/MgO Heterostructures: A Density-Functional Theory Study
A computational study of the epitaxial Co_2MnSi(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 Co_2MnSi 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 Co_2MnSi 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.
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