Spin-dependent tunneling characteristics in Fe/MgO/Fe trilayers: First-principles calculations

Spin-dependent transport properties are investigated in a single-crystal magnetic tunnel junction (MTJ) which consists of two Fe electrodes separated by an MgO insulating barrier. Our calculations are based on the first-principle density functional theory including the metal–oxide interface. Modifications are observed in the electronic and magnetic structure of the interface as a result of oxidation. Spin polarizations (SPs) more than 80% and −86% are obtained at zero temperature for clean interfaces in the parallel and anti-parallel alignments of the ferromagnetic electrodes, respectively, when a 7 monolayer MgO is used as the barrier. In the parallel alignment, the zero-bias SP is observed to be positive throughout the barrier reaching to a maximum at the central point. On the other hand, in the anti-parallel alignment, the SP of the electrodes is seen to penetrate deep into the barrier. The effects of interface oxidation on the band structure of the electrode surfaces are simulated using the fixed-spin-moment calculations. Also, we study dependence of the tunneling magnetoresistance on the barrier thickness and applied voltage in the trilayer within the effective mass approximation. It is shown that the TMR ratio decreases rapidly with increasing the barrier thickness and applied voltage. Our calculations explain qualitatively the main features of the recent experimental observations. Our results may be useful for the development of spintronic devices.