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A computational study of the epitaxial Co2MnSi(001)/MgO(001) interfacerelevant to tunneling magnetoresistive (TMR) devices is presented. Employing abinitio atomistic thermodynamics, we show that the Co- or MnSi-planes ofbulk-terminated Co2MnSi form stable interfaces, while pure Si or pure Mntermination requires non-equilibrium conditions. Except for the pure Mninterface, the half-metallic property of bulk Co2MnSi is disrupted by interfacebands. Even so, at homogeneous Mn or Co interfaces these bands contributelittle to the minority-spin conductance through an MgO barrier, and hence suchterminations could perform strongly in TMR devices.

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