The Calculation of Surface States in Real Space and an Application to Fe(OO1)

Chih-Kai Yang；Yi-Chen Cheng；Shi-Yu Wu

Chinese Journal of Physics

35卷1期（1997 / 02 / 01）

90 - 95

英文

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.