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

Philipp Hansmann 1 Thomas Ayral 2, 1 Loig Vaugier 1 Philipp Werner 3 Silke Biermann 4, 1
1 CPHT - Centre de Physique Théorique [Palaiseau]
2 IPHT - Institut de Physique Théorique - UMR CNRS 3681
3 University of Fribourg
4 JST - Japan Science and Technology Agency
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.
Keywords : cond-mat.str-el
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Philipp Hansmann, Thomas Ayral, Loig Vaugier, Philipp Werner, Silke Biermann. Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory. Physical Review Letters, American Physical Society, 2013, 110, pp.166401. ⟨10.1103/PhysRevLett.110.166401⟩. ⟨cea-01342181⟩

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