Physics – Condensed Matter – Materials Science
Scientific paper
2008-11-12
Physics
Condensed Matter
Materials Science
Submitted to PRL, 5 figures
Scientific paper
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.
Alouani Mebarek
Bengone Olivier
Feng Xiaobing
Lebègue Sébastien
Rungger Ivan
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