First principles modeling of tunnel magnetoresistance of Fe/MgO/Fe trilayers

Abstract

By carrying out density functional theory analysis within the Keldysh non-equilibrium Green's functional formalism, we have calculated the nonlinear and non-equilibrium quantum transport properties of Fe/MgO/Fe trilayer structures as a function of external bias voltage. For well relaxed atomic structures of the trilayer, the equilibrium tunnel magnetoresistance ratio (TMR) is found to be very large and also fairly stable against small variations in the atomic structure. As a function of external bias voltage, the TMR reduces monotonically to zero with a voltage scale of about 1V, in agreement with experimental observations. We present understanding of the nonequilibrium transport properties by investigating microscopic details of the scattering states and the Bloch bands of the Fe leads.

4 pages, 3 figures

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• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• ab initio modeling of open systems: charge transfer, electron conduction, and molecular switching of a C_{60} device
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