Effect of MgO Grain Boundaries on the Interfacial Perpendicular Magnetic Anisotropy in Spin-Transfer Torque Magnetic Random Access Memory: A First-Principles Study

Spin-transfer torque magnetic random access memory (STT-MRAM) requires large interfacial perpendicular magnetic anisotropy (iPMA) to be maintained even after many microfabrication steps. The data retention of STT-MRAM depends on the quality of the interface between the ferromagnetic layer and the insulating layer in magnetic tunnel junction (MTJ). We have investigated the effects of the grain boundary (GB) in the MgO layer on the iPMA using first-principles calculations. The results show that the iPMA is reduced by the presence of GBs, even though some iPMA remains. This is explained by a decrease in the peak of density of states (DOS) just above the Fermi energy, and that the DOS at high energy is increased in the down spin channel for
${d}_{xz}$
and
$d_{yz}$
orbitals. Moreover, we found that the bond structure of Fe-d orbitals around the GB is a key factor controlling the iPMA, in addition to the well-known role of interfacial Fe–O bonds.