We develop a real-space method for the calculation of surface electronic structure. The approach is based on the linear muffin-tin orbitals and recursive Green’s function and can achieve self-consistency efficiently. As an application, the local density of states of Fe(OO1) system is calculated. We obtain a few surface states above and below the Fermi level. The locations of these states are in good agreement with experimental results.
Chinese Journal of Physics, Vol.35, No.1, pp.90-95