Electronic structure ofSrVO3(001)surfaces: A local-density approximation plus dynamical mean-field theory calculation

The influence of local Coulomb correlations on the surface electronic structure of ${\mathrm{SrVO}}_{3}$, a strongly-correlated metal in a perovskite structure, is investigated for both the $\mathrm{SrO}$-layer and ${\mathrm{VO}}_{2}$-layer-terminated (001) surfaces. The electronic structure within the local density approximation of a semi-infinite surface is determined using the embedded Green-function approach, and the resultant density of states projected on the V ${t}_{2g}$ orbitals is used as an input to a subsequent many-body calculation within the dynamical mean field theory (DMFT) and the multiorbital quantum Monte Carlo technique. Qualitatively, the present study confirms the conclusion of recent photoemission experiments and tight-binding DMFT calculations which both indicate that the electronic structure at the surface is more strongly correlated than in the bulk. On a quantitative level significant differences are obtained as a function of orbital polarization at the surface, surface layer relaxation, and $\mathrm{SrO}$ vs ${\mathrm{VO}}_{2}$ surface termination.