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(a) Schematic plot of a two-probe Fe(100)/MgO(100)/Fe(100) device. The system has infinite extent in the (x, y) direction with a lattice constant of 2.82 °A and extends to ±∞ in the z direction. (b) Band structure of a periodic · · · Fe/MgO/Fe/MgO· · · lattice obtained using optimized LCAO pseudopotentials and basis sets compared to that from the full potential LAPWmethod. A good agreement is found to be necessary in order to carry out the NEGF-DFT analysis for the two-probe Fe/MgO/Fe devices.