First-principles theoretical studies of the structural, electronic and magnetic properties of Co{1010}-A

We present results of ab initio pseudopotential calculations for the {1010}-A surface of the ferromagnetic 3d transition metal cobalt. Our calculated structural relaxation is found to be in good agreement with existing experimental results, albeit with slightly exaggerated changes relative to the bulk. The role of spin-polarisation is considered, and a 15.8% enhanced magnetic moment is observed on the outermost surface layer, in line with previous theory for more closely packed ferromagnetic surfaces. Despite the open nature of the surface, and the consequent distortion of their d-orbitals, the exposed second layer atoms display essentially bulk-like magnetic moments.