1301.4325 (Philipp Hansmann et al.)

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

Philipp Hansmann, Thomas Ayral, Loig Vaugier, Philipp Werner, Silke Biermann

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.

View original: http://arxiv.org/abs/1301.4325