The perpendicular magnetic anisotropy (PMA) arising at the interface between ferromagnetic transition metals and metallic oxides are investigated via first-principles calculations. In this work very large values of PMA up to 3 erg/cm2 at Fe∣MgO interfaces are reported in agreement with recent experiments. The origin of PMA is attributed to overlap between O-pz and transition metal dz2 orbitals hybridized with dxz(yz) orbitals with stronger spin-orbit coupling induced splitting around the Fermi level for perpendicular magnetization orientation. Furthemore, it is shown that the PMA value weakens in case of over- or underoxidation when oxygen pz and transition metal dz2 orbitals overlap is strongly affected by disorder, in agreement with experimental observations in magnetic tunnel junctions.
@article{arxiv.1011.5667,
title = {First-principles investigation of the very large Perpendicular Magnetic Anisotropy at Fe|MgO Interfaces},
author = {H. X. Yang and J. H. Lee and M. Chshiev and A. Manchon and K. H. Shin and B. Dieny},
journal= {arXiv preprint arXiv:1011.5667},
year = {2011}
}