Correlation effects on the electronic structure of TiOCl: a NMTO+DMFT study

Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase. Inclusion of correlation effects through this approach provides a description of the spectral function into an upper and a lower Hubbard band with broad valence states formed out of the orbitally polarized, lower Hubbard band. We find that these results are in good agreement with recent photo-emission spectra.Comment: 4 pages, 3 figure

Landau Theory of the Finite Temperature Mott Transition

In the context of the dynamical mean-field theory of the Hubbard model, we identify microscopically an order parameter for the finite temperature Mott endpoint. We derive a Landau functional of the order parameter. We then use the order parameter theory to elucidate the singular behavior of various physical quantities which are experimentally accessible.Comment: 4 pages, 2 figure

Anomalous Spin Dynamics of Hubbard Model on Honeycomb Lattices

In this paper, the honeycomb Hubbard model in optical lattices is investigated using O(3) non-linear sigma model. A possible quantum non-magnetic insulator in a narrow parameter region is found near the metal-insulator transition. We study the corresponding dynamics of magnetic properties, and find that the narrow region could be widened by hole doping.Comment: 9 pages, 12 figure

Room temperature magnetism in LaVO3/SrVO3 superlattices by geometrically confined doping

Based on the Hubbard model of strongly correlated systems, a reduction in the bandwidth of the electrons can yield a substantial change in the properties of the material. One method to modify the bandwidth is geometrically confined doping, i.e. the introduction of a (thin) dopant layer in a material. In this paper, the magnetic properties of LaVO$_3$/SrVO$_3$ superlattices, in which the geometrically confined doping is produced by a one monolayer thick SrVO$_3$ film, are presented. In contrast to the solid solution La$_{1-x}$Sr$_x$VO$_3$, such superlattices have a finite magnetization up to room temperature. Furthermore, the total magnetization of the superlattice depends on the thickness of the LaVO$_3$ layer, indicating an indirect coupling of the magnetization that emerges at adjacent dopant layers. Our results show that geometrically confined doping, like it can be achieved in superlattices, reveals a way to induce otherwise unaccessible phases, possibly even with a large temperature scale.Comment: 5 pages, 4 figure

Ferromagnetism, paramagnetism and a Curie-Weiss metal in an electron doped Hubbard model on a triangular lattice

Motivated by the unconventional properties and rich phase diagram of NaxCoO2 we consider the electronic and magnetic properties of a two-dimensional Hubbard model on an isotropic triangular lattice doped with electrons away from half-filling. Dynamical mean-field theory (DMFT) calculations predict that for negative inter-site hopping amplitudes (t<0) and an on-site Coulomb repulsion, U, comparable to the bandwidth, the system displays properties typical of a weakly correlated metal. In contrast, for t>0 a large enhancement of the effective mass, ferromagnetism and a Curie-Weiss magnetic susceptibility are found in a broad electron doping range. Our observation of Nagaoka ferromagnetism is consistent with the A-type antiferromagnetism (i.e. ferromagnetic layers stacked antiferromagnetically) observed in neutron scattering experiments on NaxCoO2. We propose that `Curie-Weiss metal' phase observed in NaxCoO2 is a consequence of the crossover from ``bad metal'' with incoherent quasiparticles at temperatures T>T* and Fermi liquid behavior with enhanced parameters below T*, where T* is a low energy coherence scale induced by strong local Coulomb electron correlations. We propose a model which contains the charge ordering phenomena observed in the system which, we propose, drives the system close to the Mott insulating phase even at large dopings.Comment: 24 pages, 15 figures; accepted for publication in Phys. Rev.

Analyzing the success of T-matrix diagrammatic theories in representing a modified Hubbard model

We present a systematic study of various forms of renormalization that can be applied in the calculation of the self-energy of the Hubbard model within the T-matrix approximation. We compare the exact solutions of the attractive and repulsive Hubbard models, for linear chains of lengths up to eight sites, with all possible taxonomies of the T-matrix approximation. For the attractive Hubbard model, the success of a minimally self-consistent theory found earlier in the atomic limit (Phys. Rev. B 71, 155111 (2005)) is not maintained for finite clusters unless one is in the very strong correlation limit. For the repulsive model, in the weak correlation limit at low electronic densities -- that is, where one would expect a self-consistent T-matrix theory to be adequate -- we find the fully renormalized theory to be most successful. In our studies we employ a modified Hubbard interaction that eliminates all Hartree diagrams, an idea which was proposed earlier (Phys. Rev. B 63, 035104 (2000)).Comment: Includes modified discussion of 1st-order phase transition. Accepted for publication in J. Phys.: Condensed Matte

New tissue priors for improved automated classification of subcortical brain structures on MRI.

Despite the constant improvement of algorithms for automated brain tissue classification, the accurate delineation of subcortical structures using magnetic resonance images (MRI) data remains challenging. The main difficulties arise from the low gray-white matter contrast of iron rich areas in T1-weighted (T1w) MRI data and from the lack of adequate priors for basal ganglia and thalamus. The most recent attempts to obtain such priors were based on cohorts with limited size that included subjects in a narrow age range, failing to account for age-related gray-white matter contrast changes. Aiming to improve the anatomical plausibility of automated brain tissue classification from T1w data, we have created new tissue probability maps for subcortical gray matter regions. Supported by atlas-derived spatial information, raters manually labeled subcortical structures in a cohort of healthy subjects using magnetization transfer saturation and R2* MRI maps, which feature optimal gray-white matter contrast in these areas. After assessment of inter-rater variability, the new tissue priors were tested on T1w data within the framework of voxel-based morphometry. The automated detection of gray matter in subcortical areas with our new probability maps was more anatomically plausible compared to the one derived with currently available priors. We provide evidence that the improved delineation compensates age-related bias in the segmentation of iron rich subcortical regions. The new tissue priors, allowing robust detection of basal ganglia and thalamus, have the potential to enhance the sensitivity of voxel-based morphometry in both healthy and diseased brains

Local Dynamics and Strong Correlation Physics I: 1D and 2D Half-filled Hubbard Models

We report on a non-perturbative approach to the 1D and 2D Hubbard models that is capable of recovering both strong and weak-coupling limits. We first show that even when the on-site Coulomb repulsion, U, is much smaller than the bandwith, the Mott-Hubbard gap never closes at half-filling in both 1D and 2D. Consequently, the Hubbard model at half-filling is always in the strong-coupling non-perturbative regime. For both large and small U, we find that the population of nearest-neighbour singlet states approaches a value of order unity as $T\to 0$ as would be expected for antiferromagnetic order. We also find that the double occupancy is a smooth monotonic function of U and approaches the anticipated non-interacting limit and large U limits. Finally, in our results for the heat capacity in 1D differ by no more than 1% from the Bethe ansatz predictions. In addition, we find that in 2D, the heat capacity vs T for different values of U exhibits a universal crossing point at two characteristic temperatures as is seen experimentally in a wide range of strongly-correlated systems such as $^3He$, $UBe_3$, and $CeCu_{6-x}Al_x$. The success of this method in recovering well-established results that stem fundamentally from the Coulomb interaction suggests that local dynamics are at the heart of the physics of strongly correlated systems.Comment: 10 pages, 16 figures included in text, Final version for publication with a reference added and minor corrections. Phys. Rev. B, in pres

Mott transition at large orbital degeneracy: dynamical mean-field theory

We study analytically the Mott transition of the N-orbital Hubbard model using dynamical mean-field theory and a low-energy projection onto an effective Kondo model. It is demonstrated that the critical interaction at which the insulator appears (Uc1) and the one at which the metal becomes unstable (Uc2) have different dependence on the number of orbitals as the latter becomes large: Uc1 ~ \sqrt{N} while Uc2 ~ N. An exact analytical determination of the critical coupling Uc2/N is obtained in the large-N limit. The metallic solution close to this critical coupling has many similarities at low-energy with the results of slave boson approximations, to which a comparison is made. We also discuss how the critical temperature associated with the Mott critical endpoint depends on the number of orbitals.Comment: 13 pages. Minor changes in V

Metal-insulator transition in a doubly orbitally degenerate model with correlated hopping

In the present paper we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction which describes intersite hoppings of electrons. In particular, this leads to the concentration dependence of the effective hopping integral. The cases of the strong and weak Hund's coupling are considered. By means of a generalized mean-field approximation the single-particle Green function and quasiparticle energy spectrum are calculated. Metal-insulator transition is studied in the model at different integer values of the electron concentration. With the help of the obtained energy spectrum we find energy gap width and criteria of metal-insulator transition.Comment: minor revisions, published in Phys. Rev.