Article

# Independent-Band Tight-Binding Parameters for Fe–MgO–Fe Magnetic Heterostructures

Sch. of Electr. & Comput. Eng., Purdue Univ., West Lafayette, IN, USA

IEEE Transactions on Nanotechnology (Impact Factor: 1.8). 04/2011; DOI: 10.1109/TNANO.2009.2037221 Source: IEEE Xplore

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**ABSTRACT:**The transport properties of magnetic tunnel junctions (MTJs) are very sensitive to interface modifications. In this work we investigate both experimentally and theoretically the effect of asymmetric barrier modifications on the bias dependence of tunneling magnetoresistance (TMR) in single crystal Fe/MgO-based MTJs with (i) one crystalline and one rough interface, and (ii) with a monolayer of O deposited at the crystalline interface. In both cases we observe an asymmetric bias dependence of TMR and a reversal of its sign at large bias. We propose a general model to explain the bias dependence in these and similar systems reported earlier. The model predicts the existence of two distinct TMR regimes: (i) a tunneling regime when the interface is modified with layers of a different insulator, and (ii) a resonant regime when thin metallic layers are inserted at the interface. We demonstrate that in the tunneling regime, negative TMR is due to the high voltage which overcomes the exchange splitting in the electrodes, while the asymmetric bias dependence of TMR is due to the interface transmission probabilities. In the resonant regime, inversion of TMR could happen at zero voltage depending on the alignment of the resonance levels with the Fermi surfaces of the electrodes. Moreover, the model predicts a regime in which TMR has different signs at positive and negative bias, suggesting possibilities of combining memory with logic functions.Journal of Physics Condensed Matter 11/2013; 25(49):496005. · 2.22 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**Although the theory of tunnel magnetoresistance (TMR) in Fe/MgO/Fe heterostructures is well known, there is a discrepancy between the values predicted by ab initio calculations with a band gap of 5.2 eV and the ones predicted by other methods, e.g., empirical tight-binding with a band gap of 7.6 eV. To our knowledge, no one has yet used the same theory to explore the reasons behind this discrepancy. In this work, we report a three-dimensional atomistic nonequilibrium Green’s function transport model with two set of transferable extended Hückel theory parameters for MgO; one with the experimental band gap of 7.8 eV and the other with the local density approximation of the density functional theory band gap of 5.2 eV. To capture the symmetry filtering property of MgO, we parameterize using the k-resolved orbital projected density of states as the benchmark. We show that the band gap has a significant effect on the barrier width dependence and the bias dependence of the transport quantities. By using the experimental band gap, the TMR is much smaller than the one observed with a band gap of 5.2 eV.Journal of Applied Physics 02/2011; · 2.21 Impact Factor

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