Ab initio Hartree-Fock band structures of different lead surfaces using effective potentials

Abstract

The energy band structures of single layered Pb(100)-, Pb(110)- and Pb(111)-surfaces are calculated using the ab initio Hartree-Fock formalism with non-local exchange. The core electrons are replaced by effective core potentials generated from relativistic Hartree-Fock calculations. We show that the method gives a promising way how to treat surfaces containing heavy atoms on the Hartree-Fock level. Additionally, in the case of Pb(100) we have investigated a three layered system. We have found a stabilization by 0.758 eV per atom with respect to the single layer.