Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory - Archive ouverte HAL Access content directly
Journal Articles Physical Review Letters Year : 2013

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

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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.

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Dates and versions

cea-01342181 , version 1 (05-07-2016)

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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, 2013, 110, pp.166401. ⟨10.1103/PhysRevLett.110.166401⟩. ⟨cea-01342181⟩
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