Clean Os(0001) electronic surface states: A first-principle fully relativistic investigation

We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projector Augmented-Wave (PAW) approach. We investigate surface states and resonances analyzing their spin-orbit induced energy splitting and their spin polarization. The results are compared with previously studied surfaces Ir(111), Pt(111), and Au(111). We do not find any surface state in the gap similar to the L-gap of the (111) fcc surfaces, but find Rashba split resonances that cross the Fermi level and, as in the recently studied Ir(111) surface, have a characteristic downward dispersion. Moreover, for some selected surface states we study the spin polarization with respect to k∥, the wave-vector parallel to the surface. In some cases, such as the Rashba split resonances, the spin polarization shows a smooth behavior with slow rotations, in others the rotation is faster, due to mixing and anti-crossing of the states.