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The interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density functional theory (DFT) depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by relaxing the cell with the local spin-density approximation (LSDA) display a different charge transfer than those relaxed with the generalized gradient approximation (GGA). As a consequence, the electronic transport is found to be extremely sensitive to the interface structure. In particular, the conductance for the LSDA-relaxed geometry is about one order of magnitude smaller than that of the GGA-relaxed one. The high sensitivity of the electronic current to the details of the interface might explain the discrepancy between the experimental and calculated values of magnetoresistance.
Giant tunnel magnetoresistance (TMR) ratios of 417% at room temperature (RT) and 914% at 3 K were demonstrated in epitaxial Fe/MgO/Fe(001) exchanged-biased spin-valve magnetic tunnel junctions (MTJs) by tuning growth conditions for each layer, combin
In this work, we calculate with ab initio methods the current-voltage characteristics for ideal single- and double-barrier Fe/MgO (001) magnetic tunnel junctions. The current is calculated in the phase-coherent limit by using the recently developed S
In this contribution, we calculate in a self-consistent way the ballistic transmission as a function of energy of one Fe/MgO (001) single-barrier and one double-barrier tunnel junction, relating them to their electronic structure. The transmission sp
Using first-principles calculations, we investigated the impact of chromium (Cr) and vanadium (V) impurities on the magnetic anisotropy and spin polarization in Fe/MgO magnetic tunnel junctions. It is demonstrated using layer resolved anisotropy calc
We investigated the effect of a Mg-Al layer insertion at the bottom interface of epitaxial Fe/$MgAl_{2}O_{4}$/Fe(001) magnetic tunnel junctions (MTJs) on their spin-dependent transport properties. The tunnel magnetoresistance (TMR) ratio and differen