Shape Magnetic Anisotropy From Spin Density in Nanoscale Slab Systems

We developed a computational method for estimating magnetic dipole energy of slab materials using spin density obtained through a density functional approach. The new method can accurately estimate magnetic anisotropy energy (MAE) for slabs from magnetic dipole interaction called shape MAE (SMAE). We investigated ferromagnetic and antiferromagnetic slabs and found that a quadrupole component of atomic spin density suppresses SMAE in ferromagnetic slabs with Fe/MgO interface. In antiferromagnetic MnPt slabs, which have a perpendicular favor originating from the crystalline magnetic dipole interaction, a surface effect at the Mn edge appears as an enhancement of SMAE.