Competition between reduced delocalization and charge transfer effects for a two-band Hubbard model

We use the embedding approach for a dynamical mean-field method to investigate the electronic properties of a semi-infinite two band Hubbard model at half- and quarter-filling. Two effects determine the degree of correlation at the surface: first, there will charge transfer between the surface and the bulk, and, secondly, electrons at the surface are less delocalized due to the reduced coordination number. We determine the result of these two effects and compute the quasiparticle weight. It is shown that depletion of charge from the surface to the bulk at quarter-filling competes with enhanced correlation effects; the net result is that at quarter-filling the quasi particle weight at the surface is approximately equal to the bulk quasi particle weight. Only when the charge transfer approaches zero at large interaction strengths does the quasi particle weight at the surface become lower than that in the bulk.Comment: Accepted to Phys. Rev.

Surface effects in doping a Mott insulator

The physics of doping a Mott insulator is investigated in the presence of a solid-vacuum interface. Using the embedding approach for dynamical mean field theory we show that the change in surface spectral evolution in a doped Mott insulator is driven by a combination of charge transfer effects and enhanced correlation effects. Approaching a Mott insulating phase from the metallic side, we show that a dead layer forms at the surface of the solid, where quasiparticle amplitudes are exponentially suppressed. Surface correlation and charge transfer effects can be strongly impacted by changes of the hopping integrals at the surface.Comment: accepted in Phys. Rev.

Metallic surface of a bipolaronic insulator

We investigate the possibility that the surface of a strongly coupled electron-phonon system behaves differently from the bulk when the relevant parameters are inhomogeneous due to the presence of the interface. We consider parameter variations which make the surface either more metallic or more insulating than the bulk. While it appears impossible to stabilize a truly insulating surface when the bulk is metallic, the opposite situation can be realized. A metallic surface can indeed be decoupled from a bipolaronic insulator realized in the bulk.Comment: Accepted to PR