Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model

The one-dimensional Hubbard model is investigated by means of two different cluster schemes suited to introduce short-range spatial correlations beyond the single-site Dynamical Mean-Field Theory, namely the Cluster-Dynamical Mean-Field Theory and its periodized version. It is shown that both cluster schemes are able to describe with extreme accuracy the evolution of the density as a function of the chemical potential from the Mott insulator to the metallic state. Using exact diagonalization to solve the cluster impurity model, we discuss the role of the truncation of the Hilbert space of the bath, and propose an algorithm that gives higher weights to the low frequency hybridization matrix elements and improves the speed of the convergence of the algorithm.Comment: 6 pages, 4 figures, minor corrections in v

Pseudogap induced by short-range spin correlations in a doped Mott insulator

We study the evolution of a Mott-Hubbard insulator into a correlated metal upon doping in the two-dimensional Hubbard model using the Cellular Dynamical Mean Field Theory. Short-range spin correlations create two additional bands apart from the familiar Hubbard bands in the spectral function. Even a tiny doping into this insulator causes a jump of the Fermi energy to one of these additional bands and an immediate momentum dependent suppression of the spectral weight at this Fermi energy. The pseudogap is closely tied to the existence of these bands. This suggests a strong-coupling mechanism that arises from short-range spin correlations and large scattering rates for the pseudogap phenomenon seen in several cuprates.Comment: 6 pages, 6 figure

Unconventional high-energy-state contribution to the Cooper pairing in under-doped copper-oxide superconductor HgBa2_2Ca2_2Cu3_3O8+δ_{8+\delta}

We study the temperature-dependent electronic B1g Raman response of a slightly under-doped single crystal HgBa$_2$Ca$_2$Cu$_3$O$_{8+\delta}$ with a superconducting critical temperature Tc=122 K. Our main finding is that the superconducting pair-breaking peak is associated with a dip on its higher-energy side, disappearing together at Tc. This result hints at an unconventional pairing mechanism, whereas spectral weight lost in the dip is transferred to the pair-breaking peak at lower energies. This conclusion is supported by cellular dynamical mean-field theory on the Hubbard model, which is able to reproduce all the main features of the B1g Raman response and explain the peak-dip behavior in terms of a nontrivial relationship between the superconducting and the pseudo gaps.Comment: 7 pages 4 figure

Nodal/Antinodal Dichotomy and the Two Gaps of a Superconducting Doped Mott Insulator

We study the superconducting state of the hole-doped two-dimensional Hubbard model using Cellular Dynamical Mean Field Theory, with the Lanczos method as impurity solver. In the under-doped regime, we find a natural decomposition of the one-particle (photoemission) energy-gap into two components. The gap in the nodal regions, stemming from the anomalous self-energy, decreases with decreasing doping. The antinodal gap has an additional contribution from the normal component of the self-energy, inherited from the normal-state pseudogap, and it increases as the Mott insulating phase is approached.Comment: Corrected typos, 4.5 pages, 4 figure

Correlation-driven Lifshitz transition at the emergence of the pseudogap phase in the two-dimensional Hubbard model

We study the relationship between the pseudogap and Fermi-surface topology in the two-dimensional Hubbard model by means of the cellular dynamical mean-field theory. We find two possible mean-field metallic solutions on a broad range of interaction, doping and frustration: a conventional renormalized metal and an unconventional pseudogap metal. At half-filling, the conventional metal is more stable and displays an interaction-driven Mott metal-insulator transition. However, for large interaction and small doping, region that is relevant for cuprates, the pseudogap phase becomes the ground state. By increasing doping, we show that a first-order transition from the pseudogap to the conventional metal is tight to a change of the Fermi surface from hole to electron like, unveiling a correlation-driven mechanism for a Lifshitz transition. This explains the puzzling link between pseudogap phase and Fermi surface topology which has been pointed out in recent experiments.Comment: Accepted for publication in Phys. Rev. Lett. 4 pages + references, 5 figures, supplementary materia

Interplay of magnetic and structural transitions in Fe-based pnictide superconductors

The interplay between the structural and magnetic phase transitions occurring in the Fe-based pnictide superconductors is studied within a Ginzburg-Landau approach. We show that the magnetoelastic coupling between the corresponding order parameters is behind the salient features observed in the phase diagram of these systems. This naturally explains the coincidence of transition temperatures observed in some cases as well as the character (first or second-order) of the transitions. We also show that magnetoelastic coupling is the key ingredient determining the collinearity of the magnetic ordering, and we propose an experimental criterion to distinguish between a pure elastic from a spin-nematic-driven structural transition.Comment: 5 pages, 3 figures. v2: Fig. 1 improved, references added

Anomalous superconductivity and its competition with antiferromagnetism in doped Mott insulators

Proximity to a Mott insulating phase is likely to be an important physical ingredient of a theory that aims to describe high-temperature superconductivity in the cuprates. Quantum cluster methods are well suited to describe the Mott phase. Hence, as a step towards a quantitative theory of the competition between antiferromagnetism (AFM) and d-wave superconductivity (SC) in the cuprates, we use Cellular Dynamical Mean Field Theory to compute zero temperature properties of the two-dimensional square lattice Hubbard model. The d-wave order parameter is found to scale like the superexchange coupling J for on-site interaction U comparable to or larger than the bandwidth. The order parameter also assumes a dome shape as a function of doping while, by contrast, the gap in the single-particle density of states decreases monotonically with increasing doping. In the presence of a finite second-neighbor hopping t', the zero temperature phase diagram displays the electron-hole asymmetric competition between antiferromagnetism and superconductivity that is observed experimentally in the cuprates. Adding realistic third-neighbor hopping t'' improves the overall agreement with the experimental phase diagram. Since band parameters can vary depending on the specific cuprate considered, the sensitivity of the theoretical phase diagram to band parameters challenges the commonly held assumption that the doping vs T_{c}/T_{c}^{max} phase diagram of the cuprates is universal. The calculated ARPES spectrum displays the observed electron-hole asymmetry. Our calculations reproduce important features of d-wave superconductivity in the cuprates that would otherwise be considered anomalous from the point of view of the standard BCS approach.Comment: 13 pages, 7 figure

Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type.Comment: 44 pages including 38 figures, to appear in J. Phys. Soc. Jpn. as an invited review pape