Ck. Yang et al., SELF-CONSISTENT METHOD FOR THE CALCULATION OF SURFACE ELECTRONIC-STRUCTURE AND ITS APPLICATION TO CU(110), Physical review. B, Condensed matter, 52(15), 1995, pp. 10803-10806
We develop a real-space method for the calculation of surface electron
ic structure. The approach is based on the linear muffin-tin orbitals
and recursive Green's-function methods and can achieve self-consistenc
y efficiently. As an application, the local density of states of Cu(11
0) atoms is calculated. The charge transfer between layers close to th
e surface is presented. We also derive the work function, which is in
good agreement with experimental values.