  Magnetic tunnel junction (MTJ) based on CoFeB/MgO/CoFeB structures is of
great interest due to its application in the spin-transfer-torque magnetic
random access memory (STT-MRAM). Large interfacial perpendicular magnetic
anisotropy (PMA) is required to achieve high thermal stability. Here we use
first-principles calculations to investigate the magnetic anisotropy energy
(MAE) of MgO/CoFe/capping layer structures, where the capping materials include
5d metals Hf, Ta, Re, Os, Ir, Pt, Au and 6p metals Tl, Pb, Bi. We demonstrate
that it is feasible to enhance PMA by using proper capping materials.
Relatively large PMA is found in the structures with capping materials of Hf,
Ta, Os, Ir and Pb. More importantly, the MgO/CoFe/Bi structure gives rise to
giant PMA (6.09 mJ/m2), which is about three times larger than that of the
MgO/CoFe/Ta structure. The origin of the MAE is elucidated by examining the
contributions to MAE from each atomic layer and orbital. These findings provide
a comprehensive understanding of the PMA and point towards the possibility to
achieve advanced-node STT-MRAM with high thermal stability.

Materials Science