Long-Range coulomb interactions in surface systems: a first-Principles description within self-Consistently combined GW and dynamical mean-Field theory

Hansmann, P.; Ayral, T.; Vaugier, L.; Werner, Philipp; Biermann, S.

doi:10.1103/PhysRevLett.110.166401

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Journal article

Long-Range coulomb interactions in surface systems: a first-Principles description within self-Consistently combined GW and dynamical mean-Field theory

Hansmann, P. Centre de Physique Théorique, Ecole Polytechnique, Palaiseau, France
Ayral, T. Centre de Physique Théorique, Ecole Polytechnique, Palaiseau, France - Institut de Physique Théorique (IPhT), CEA, CNRS, Gif-sur-Yvette, France
Vaugier, L. Centre de Physique Théorique, Ecole Polytechnique, Palaiseau, France
Werner, Philipp Department of Physics, University of Fribourg, Switzerland
Biermann, S. Centre de Physique Théorique, Ecole Polytechnique, Palaiseau, France - Japan Science and Technology Agency, Kawaguchi, Japan

16.04.2013

Published in:

Physical Review Letters. - 2013, vol. 110, no. 16, p. 166401

English 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-consistently combined GW and dynamical mean-field theory. Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed trends from Mott physics toward charge ordering along the series as resulting from substantial long-range interactions.

Faculty

Faculté des sciences et de médecine

Department

Département de Physique

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