Role of covalency in the ground state properties of perovskite ruthenates: A first principle study using local spin density approximations

We investigate the electronic structure of SrRuO3 and CaRuO3 using full potential linearized augmented plane wave method within the local spin density approximations. The ferromagnetic ground state in SrRuO3 could exactly be described in these calculations and the calculated spin magnetic moment is found to be close to the experimentally observed values. Interestingly, the spin polarized calculations for CaRuO3 exhibit large spin moment as observed in the experiments but the magnetic ground state has higher energy than that in the non-magnetic solution. Various calculations for different structural configurations indicate that Ca-O covalency plays the key role in determining the electronic structure and thereby the magnetic ground state in this system.Comment: 8 figure

TiOCl, an orbital-ordered system?

We present first principles density functional calculations and downfolding studies of the electronic and magnetic properties of the layered quantum spin system TiOCl. We discuss explicitely the nature of the exchange pathes and attempt to clarify the concept of orbital ordering in this material. An analysis of the electronic structure of slightly distorted structures according to the phononic modes allowed in this material suggests that this system is subject to large orbital fluctuations driven by the electron-phonon coupling. Based on these results, we propose a microscopic explanation of the behavior of TiOCl near the phase transition to a spin-gapped system.Comment: Some figures are compressed, for higher quality please contact the author

Magnetic Field Effect on the Pseudogap Temperature within Precursor Superconductivity

We determine the magnetic field dependence of the pseudogap closing temperature T* within a precursor superconductivity scenario. Detailed calculations with an anisotropic attractive Hubbard model account for a recently determined experimental relation in BSCCO between the pseudogap closing field and the pseudogap temperature at zero field, as well as for the weak initial dependence of T* at low fields. Our results indicate that the available experimental data are fully compatible with a superconducting origin of the pseudogap in cuprate superconductors.Comment: 4 pages, 3 figure

Materials Design using Correlated Oxides: Optical Properties of Vanadium Dioxide

Materials with strong electronic Coulomb interactions play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting case. The optical switching associated with the metal-insulator transition of vanadium dioxide (VO2), for example, has been proposed for use in "intelligent" windows, which selectively filter radiative heat in hot weather conditions. In this work, we develop the theoretical tools for describing such a behavior. Using a novel scheme for the calculation of the optical conductivity of correlated materials, we obtain quantitative agreement with experiments for both phases of VO2. On the example of an optimized energy-saving window setup, we further demonstrate that theoretical materials design has now come into reach, even for the particularly challenging class of correlated electron systems.Comment: 4+x pages, 2 figure

Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure

Chiral d+is superconducting state in the two dimensional t-t' Hubbard model

Applying the recently developed variational approach to Kohn-Luttinger superconductivity to the t-t' Hubbard model in two dimensions, we have found, for sizeable next-nearest neighbor hopping, an electron density controlled quantum phase transition between a d-wave superconducting state close to half filling and an s-wave superconductor at lower electron density. The transition occurs via an intermediate time reversal breaking d+is superconducting phase, which is characterized by nonvanishing chirality and density-current correlation. Our results suggest the possibility of a bulk time reversal symmetry breaking state in overdoped cuprates

Static overscreening and nonlinear response in the Hubbard Model

We investigate the static charge response for the Hubbard model. Using the Slave-Boson method in the saddle-point approximation we calculate the charge susceptibility. We find that RPA works quite well close to half-filling, breaking, of course, down close to the Mott transition. Away from half filling RPA is much less reliable: Already for very small values of the Hubbard interaction U, the linear response becomes much more efficient than RPA, eventually leading to overscreening already beyond quite moderate values of U. To understand this behavior we give a simple argument, which implies that the response to an external perturbation at large U should actually be strongly non-linear. This prediction is confirmed by the results of exact diagonalization.Comment: 10 pages, 7 figures, RevTe

Electronic States in the Antiferromagnetic Phase of Electron-Doped High-Tc Cuprates

We investigate the electronic states in the antiferromagnetic (AF) phase of electron-doped cuprates by using numerically exact diagonalization technique for a t-t'-t''-J model. When AF correlation develops with decreasing temperature, a gaplike behavior emerges in the optical conductivity. Simultaneously, the coherent motion of carriers due to the same sublattice hoppings is enhanced. We propose that the phase is characterized as an AF state with small Fermi surface around the momentum k=(\pi,0) and (0,\pi). This is a remarkable contrast to the behavior of hole-doped cuprates.Comment: RevTeX, 5 pages, 4 figures, to appear in Phys. Rev. B Brief Report

Winding number order in the Haldane model with interactions

We study the Haldane model with nearest–neighbor interactions. This model is physically motivated by the associated implementation with ultracold atoms. We show that the topological phase of the interacting model can be characterized by a physically observable winding number. The robustness of this number extends well beyond the topological insulator phase towards attractive and repulsive interactions that are comparable to the kinetic energy scale of the model. We identify and characterize the relevant phases of the model as a function of the interaction strength