Uniaxial magnetocrystalline anisotropy of metal/semiconductor interfaces: Fe/ZnSe(001)

A theoretical study of the magnetic moments and the in-plane magnetic anisotropy of an interface between a cubic ferromagnet and a cubic semiconductor, Fe/ZnSe(001), is presented. Theory confirms the observed, much debated, uniaxial anisotropy of the iron film. This result is important since the calculations are for perfect interfaces with squarelike environments, proving that the fourfolded symmetry of the interface Fe atoms is broken beyond the nearest neighboring semiconducting layer, effects that are usually assumed small. It is demonstrated how the uniaxial anisotropy is produced by the directional covalent bonds at the interface, even without atomic relaxations.