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We examine the cluster-size dependence of the cellular dynamical mean-field theory (CDMFT) applied to the two-dimensional Hubbard model. Employing the continuous-time quantum Monte Carlo method as the solver for the effective cluster model, we obtain CDMFT solutions for 4-, 8-, 12-, and 16-site clusters at a low temperature. Comparing various periodization schemes, which are used to construct the infinite-lattice quantities from the cluster results, we find that the cumulant periodization yields the fastest convergence for the hole-doped Mott insulator where the most severe size dependence is expected. We also find that the convergence is much faster around (0.0) and (&pgr;/2,&pgr;/2) than around (&pgr;,0) and (&pgr;,&pgr;). The cumulant-periodized self-energy seems to be close to its thermodynamic limit already for a 16-site cluster in the range of parameters studied. The 4-site results remarkably agree well with the 16-site results, indicating that the previous studies based on the 4-site cluster capture the essence of the physics of doped Mott insulators. [ABSTRACT FROM AUTHOR]

Topological insulators in the presence of a strong Coulomb interaction constitute novel phases of matter. Transitions between these phases can be driven by single-particle or many-body effects. On the basis of ab initio calculations, we identify a concrete material, i.e., Ca2PtO4, that turns out to be a hole-doped weak topological insulator. Interestingly, the Pt d orbitals in this material are relevant for the band inversion that gives rise to the topological phase. Therefore, Coulomb interactions should be of importance in Ca2PtO4. To study the influence of interactions on the weak topological insulating phase, we look at a toy model corresponding to a layer-stacked three-dimensional version of the Bernevig-Hughes-Zhang model with local interactions. For a low to intermediate interaction strength, we discover novel interaction-driven topological phase transitions between the weak topological insulator and two Dirac semimetal phases. The latter correspond to gapless topological phases. For strong interactions, the system eventually becomes a Mott insulator. [ABSTRACT FROM AUTHOR]

We investigate the role of electron-electron interaction in a two-band Hubbard model based on the Bernevig-Hughes-Zhang Hamiltonian exhibiting the quantum spin Hall (QSH) effect. By means of dynamical mean-field theory, we find that a system with topologically trivial noninteracting parameters can be driven into a QSH phase at finite interaction strength by virtue of local dynamical fluctuations. For very strong interaction, the system reenters a trivial insulating phase by going through a Mott transition. We obtain the phase diagram of our model by direct calculation of the bulk topological invariant of the interacting system in terms of its single-particle Green's function. [ABSTRACT FROM AUTHOR]

We present a detailed investigation of spectroscopic features located at the central metal ion of MnPc (where Pc represents phthalocyanine) on Ag(001) by means of scanning tunneling spectroscopy (STS) and first-principles theory. STS data taken close to the Fermi level reveal an asymmetric feature that cannot be fitted with a single Fano function representing a one-channel Kondo effect. Instead, our data indicate the existence of a second superimposed feature. Two potential physical origins, a second Kondo channel related to the dxz/yz orbitals, and a spectral feature of the dz2 orbital itself, are discussed. A systematic experimental and theoretical comparison of MnPc with CoPc and FePc indicates that the second feature observed on MnPc is caused by the dz2 orbital. This conclusion is corroborated by STM-induced dehydrogenation experiments on FePc and MnPc which in both cases result in a gradual shift towards more positive binding energies and a narrowing of the Kondo resonance. Theoretical analysis reveals that the latter is caused by the reduced hybridization between the d orbital and the substrate. Spatially resolved differential conductivity maps taken close to the respective peak positions show that the intensity of both features is highest over the central Mn ion, thereby providing further evidence against a second Kondo channel originating from the dxz/yz orbital of the central Mn ion. [ABSTRACT FROM AUTHOR]

In the context of realistic calculations for strongly correlated materials with d or f electrons the efficient computation of multi-orbital models is of paramount importance. Here we introduce a set of invariants for the SU(2)-symmetric Kanamori Hamiltonian, which allows us to massively speed up the calculation of the fermionic trace in hybridization-expansion continuous-time quantum Monte Carlo algorithms. We show that by exploiting this set of good quantum numbers the study of the orbital-selective Mott transition in systems with up to seven correlated orbitals becomes feasible. [ABSTRACT FROM AUTHOR]