Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory

Abstract

Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistent combined GW and dynamical mean field theory ("GW+DMFT"). Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed tendencies from Mott physics towards charge-ordering along the series as resulting from substantial long-range interactions.