Fe/MgO-interfaces in magnetic multilayer structures are of great importance in magnetic material science with regard to promising applications and devices. In our present investigation we are looking at basic properties of Fe/MgO-slab geometries.
Illustration of MgO and Fe unit cells.
Within a systematic study we investigated the effect of altering the Fe-layer thickness on quantities like layer-resolved magnetic moments, charge distributions and magnetocrystalline anisotropy. We made use of the SIESTA package which is based on density functional theory (DFT) and utilizes pseudo potentials and localized atomic orbitals as basis set. Our DFT-based calculations were performed within the generalized gradient approximation (GGA) for the exchange correlation potential. Typical calculations included the construction of the system under study and its relaxation to find the final atomic coordinates. Subsequent, information about energies, atomic magnetic moments and charges could be obtained directly from the SIESTA output. In particular, the magnetocrystalline anisotropy energy which is an important quantity regarding magnetic data storage devices could be calculated as well.
Representative publication:
