The dynamical mean-field theory (DMFT) is employed to study the correlation-driven metal-insulator transition in the semi-infinite Hubbard model at half-filling and zero temperature. We consider the low-index surfaces of the three-dimensional simple-cubic lattice, and systematically vary the model parameters at the very surface, the intralayer and interlayer surface hopping, and the surface Coulomb interaction. Within the DMFT the self-energy functional is assumed to be local. Therewith, the problem is self-consistently mapped onto a set of coupled effective impurity models corresponding to the inequivalent layers parallel to the surface. Assuming that the influence of the high-energy Hubbard bands on the low-energy quasiparticle resonance can be neglected at the critical point, a simplified “linearized DMFT” becomes possible. The linearized theory, however, is formally equivalent to the Weiss molecular-field theory for the semi-infinite Ising model. This implies that qualitatively the rich phenomenology of the Landau description of second-order phase transitions at surfaces has a direct analog for the surface Mott transition. Motivated by this formal analogy, we work out the predictions of the linearized DMFT in detail. It is found that under certain circumstances the surface of a Mott insulator can be metallic, while a Mott-insulating surface of a normal metal is not possible. We derive the corresponding phase diagrams, the (mean-field) critical exponents and the critical profiles of the quasiparticle weight. The results are confirmed by a fully numerical evaluation of the DMFT equations using the exact-diagonalization (ED) method. By means of the ED approach, we especially investigate the noncritical parts of the phase diagrams and discuss the U and layer dependence of the quasi-particle weight. For strong modifications of the surface model parameters, the surface low-energy electronic structure dynamically decouples from the bulk.

• Received 30 April 1999

DOI:https://doi.org/10.1103/PhysRevB.60.7834