Self-consistent calculation of surface states in real space

An Qb initio method is developed to calculate the surface electronic structure. The method is based on the tight-binding linear muffin-tin orbitals and real-space recursive Green's function and can achieve self-consistency efficiently. Sample calculations include Fe(001)and Cr(001) systems and are compared with recent experiments using scanning tunneling microscope and photoemission. From the calculated local density of states several prominent surface states above and below the Fermi level are identified and found to agree well with the experimental results.