Mott physics, sign structure, ground state wavefunction, and high-T c superconductivity

In this article I give a pedagogical illustration of why the essential problem of high-T _c superconductivity in the cuprates is about how an antiferromagnetically ordered state can be turned into a short-range state by doping. I will start with half-filling where the antiferromagnetic ground state is accurately described by the Liang-Doucot-Anderson (LDA) wavefunction. Here the effect of the Fermi statistics becomes completely irrelevant due to the no double occupancy constraint. Upon doping, the statistical signs reemerge, albeit much reduced as compared to the original Fermi statistical signs. By precisely incorporating this altered statistical sign structure at finite doping, the LDA ground state can be recast into a short-range antiferromagnetic state. Superconducting phase coherence arises after the spin correlations become short-ranged, and the superconducting phase transition is controlled by spin excitations. I will stress that the pseudogap phenomenon naturally emerges as a crossover between the antiferromagnetic and superconducting phases. As a characteristic of non Fermi liquid, the mutual statistical interaction between the spin and charge degrees of freedom will reach a maximum in a high-temperature ??strange metal phase?? of the doped Mott insulator.     

Superconductivity in the pseudogap state in the hot spot model: The influence of impurities and the phase diagram

We analyze the peculiarities of the superconducting state (s- and d-wave paring) in the model of the pseudogap state induced by Heisenberg antiferromagnetic short-range order spin fluctuations. The model is based on the pattern of strong scattering near hot spots at the Fermi surface. The analysis is based on the microscopic derivation of the Ginzburg-Landau expansion with the inclusion of all Feynman diagrams of perturbation theory for the interaction of an electron with short-range order fluctuations and in the ladder approximation for the scattering by normal (nonmagnetic) impurities. We determine the dependence of the critical superconducting transition temperature and other superconductor characteristics on the pseudogap parameters and the degree of impurity scattering. We show that the characteristic shape of the phase diagram for high-temperature superconductors can be explained in terms of the model under consideration.     

Pseudogap behavior in Bi<Subscript>2</Subscript>Ca<Subscript>2</Subscript>SrCu<Subscript>2</Subscript>O<Subscript>8</Subscript>: Results of the generalized dynamical mean-field approach

Pseudogap phenomena are observed for the normal underdoped phase of different high-T _c cuprates. Among others, the Bi₂Sr₂CaCu₂O_{8 − δ} (Bi2212) compound is one of the most studied experimentally. To describe the pseudogap regime in Bi2212, we use a novel generalized ab initio LDA + DMFT + Σ_k hybrid scheme. This scheme is based on the strategy of one of the most powerful computational tools for real correlated materials: the local density approximation (LDA) + dynamical mean-field theory (DMFT). Conventional LDA + DMFT equations are here supplied with an additional (momentum-dependent) self-energy Σ_k in the spirit of our recently proposed DMFT + Σ_k approach taking into account pseudogap fluctuations. In the present model, Σ_k describes nonlocal correlations induced by short-range collective Heisenberg-like antiferromagnetic spin fluctuations. The effective single-impurity problem of the DMFT is solved by the numerical renormalization group (NRG) method. Material-specific model parameters for the effective x ² − y ² orbital of Cu-3d shell of the Bi2212 compound, e.g., the values of intra-and interlayer hopping integrals between different Cu sites, the local Coulomb interaction U, and the pseudogap potential Δ were obtained within the LDA and LDA + DMFT schemes. Here, we report on the theoretical LDA + DMFT + Σ_k quasiparticle band dispersion and damping, Fermi surface renormalization, momentum anisotropy of (quasi)static scattering, densities of states, spectral densities, and angular-resolved photoemission (ARPES) spectra, taking into account pseudogap and bilayer splitting effects for normal (slightly) underdoped Bi2212 (δ = 0.15). We show that LDA + DMFT + Σ_k successfully describes strong (pseudogap) scattering close to Brillouin zone boundaries. Our calculated LDA + DMFT + Σ_k Fermi surfaces and ARPES spectra in the presence of pseudogap fluctuations are almost insensitive to the bilayer splitting strength. However, our LDA-calculated value of bilayer splitting is rather small to describe the experimentally observed peak-dip-hump structure. The results obtained are in good semiquantitative agreement with various recent ARPES experiments. The article was submitted by the authors in English.     

On the theory of superconductivity in the extended Hubbard model

A microscopic theory of superconductivity in the extended Hubbard model which takes into account the intersite Coulomb repulsion and electron-phonon interaction is developed in the limit of strong correlations. The Dyson equation for normal and pair Green functions expressed in terms of the Hubbard operators is derived. The self-energy is obtained in the noncrossing approximation. In the normal state, antiferromagnetic short-range correlations result in the electronic spectrum with a narrow bandwidth. We calculate superconducting T _c by taking into account the pairing mediated by charge and spin fluctuations and phonons. We found the d-wave pairing with high-T _c mediated by spin fluctuations induced by the strong kinematic interaction for the Hubbard operators. Contributions to the d-wave pairing coming from the intersite Coulomb repulsion and phonons turned out to be small.     

Destruction of the Fermi surface due to pseudogap fluctuations in strongly correlated systems

We generalize the dynamical-mean field theory (DMFT) by including into the DMFT equations dependence on the correlation length of the pseudogap fluctuations via the additional (momentum dependent) self-energy Σ_k. This self-energy describes nonlocal dynamical correlations induced by short-ranged collective SDW-like antiferromagnetic spin (or CDW-like charge) fluctuations. At high enough temperatures, these fluctuations can be viewed as a quenched Gaussian random field with finite correlation length. This generalized DMFT + Σ_k approach is used for the numerical solution of the weakly doped one-band Hubbard model with repulsive Coulomb interaction on a square lattice with nearest and next nearest neighbor hopping. The effective single impurity problem is solved by using a numerical renormalization group (NRG). Both types of strongly correlated metals, namely, (i) doped Mott insulator and (ii) the case of the bandwidth W ? U (U-value of local Coulomb interaction) are considered. By calculating profiles of the spectral densities for different parameters of the model, we demonstrate the qualitative picture of Fermi surface destruction and formation of Fermi arcs due to pseudogap fluctuations in qualitative agreement with the ARPES experiments. Blurring of the Fermi surface is enhanced with the growth of the Coulomb interaction.     

Pseudogap-state superconductivity in a “hot-point” model: Gor’kov equations

The specific features of the superconducting state (with s and d pairing) are considered in terms of a pseudogap state caused by short-range order fluctuations of the “dielectric” type, namely, antiferromagnetic (spin density wave) or charge density wave fluctuations, in a model of the Fermi surface with “hot points.” A set of recurrent Gor’kov equations is derived with inclusion of all Feynman diagrams of a perturbation expansion in the interaction between an electron and short-range order fluctuations causing strong scattering near hot points. The influence of nonmagnetic impurities on superconductivity in such a pseudogap state is analyzed. The critical temperature for the superconducting transition is determined, and the effect of the effective pseudogap width, correlation length of short-range-order fluctuations, and impurity scattering frequency on the temperature dependence of the energy gap is investigated.     

Calculation of short range magnetic order in iron

A spin fluctuation theory for itinerant electrons that includes short-range magnetic order (SRMO) is used to calculate the Curie-temperature (T_c and the temperature dependence of the magnetization and the susceptibility of bulk Fe. When spin correlations are included the Curie-temperature is reduced by 9% to T_c = 2000 K. The calculated temperature-dependence of the magnetization and the magnetic susceptibility are in excellent agreement with experimental results.     

Superconductivity in the exactly solvable model of pseudogap state: The absence of self-averaging

The features of the superconducting state are studied in the simple exactly solvable model of the pseudogap state induced by fluctuations of the short-range “dielectric” order in the model of the Fermi surface with “hot” spots. The analysis is carried out for arbitrary short-range correlation lengths ξ_corr. It is shown that the superconducting gap averaged over such fluctuations differs from zero in a wide temperature range above the temperature T _c of the uniform superconducting transition in the entire sample, which is a consequence of non-self-averaging of the superconducting order parameter over the random fluctuation field. In the temperature range T>T _c, superconductivity apparently exists in individual regions (drops). These effects become weaker with decreasing correlation length ξ_corr; in particular, the range of existence for drops becomes narrower and vanishes as ξ_corr → 0, but for finite values of ξ_corr, complete self-averaging does not take place.     

Spectral density and density of states in a superconductor in an exactly solvable model of a pseudogap state

A simple, exactly solvable model of a pseudogap state induced by fluctuations of dielectric short-range order is used to study the peculiarities of the electronic spectral density and density of states of a superconductor in the model of the Fermi surface with hot patches. The problem is considered for arbitrary values of the short-range order correlation length ξ_corr. It is shown that the absence of self-averaging of the superconducting order parameter over the random field of dielectric fluctuations causes the spectral density and density of states to change significantly. The superconducting character of these quantities persists in a wide temperature range above the temperature T _c of the superconducting transition, which is uniform over the whole sample.     

Superconductivity in the pseudogap state in the hot-spot model: Ginzburg-Landau expansion

Peculiarities of the superconducting state (s and d pairing) are considered in the model of the pseudogap state induced by short-range order fluctuations of the dielectric (AFM (SDW) or CDW) type, which is based on the model of the Fermi surface with “hot spots.” A microscopic derivation of the Ginzburg-Landau expansion is given with allowance for all Feynman diagrams in perturbation theory in the electron interaction with short-range order fluctuations responsible for strong scattering in the vicinity of hot spots. The superconducting transition temperature is determined as a function of the effective pseudogap width and the correlation length of short-range order fluctuations. Similar dependences are derived for the main parameters of a superconductor in the vicinity of the superconducting transition temperature. It is shown, in particular, that the specific heat jump at the transition point is considerably suppressed upon a transition to the pseudogap region on the phase diagram.     

Proximity effects in a superconductor/ferromagnet junction

A proximity effect in an s-wave superconductor/ferromagnet (SC/F) junction is theoretically studied using the second order perturbation theory for the tunneling Hamiltonian and Green's function method. We calculate a pair amplitude induced by the proximity effect in a weak ferromagnetic metal (FM) and a half-metal (HM). In the SC/FM junction, it is found that a spin-singlet pair amplitude (Ψ_s) and spin-triplet pair amplitude (Ψ_t) are induced in FM and both amplitudes depend on the frequency in the Matsubara representation. Ψ_s is an even function and Ψ_t is an odd function with respect to the Matsubara frequency (ω_n). In the SC/HM junction, we examine the proximity effects by taking account of magnon excitations in HM. It is found that the triplet-pair correlation is induced in HM. The induced pair amplitude in HM shows a damped oscillation as a function of the position and contains the terms of even and odd functions of ω_n as in the case of the SC/FM junction. We discuss that in our tunneling model the pair amplitude of even function of ω_n only contributes to a Josephson current.     

Pseudogap behavior in the emery model for the electron-doped superconductor Nd2 − x Ce x CuO4: Multiband LDA + DMFT + Σk approach

We propose a generalization of the LDA + DMFT + Σ _k approach to the multiband case, in which correlated and uncorrelated states are present in the model simultaneously. Using the multiband version of the LDA + DMFT + Σ _k approach, we calculate the density of states and spectral functions for the Emery model in a wide energy interval around the Fermi level. We also obtain the Fermi surfaces for the electron-doped high-temperature superconductor Nd_{2 ? x} Ce _x CuO₄ in the pseudogap phase. The self-energy part Σ _k introduced additionally to take into account pseudogap fluctuations describes the nonlocal interaction of correlated electrons with collective Heisenberg short-range spin fluctuations. To solve the effective impurity model, the numerical renorm-group (NRG) method is used for the DMFT equations. Good qualitative agreement of the Fermi surfaces calculated using the LDA + DMFT + Σ _k approach and experimental angle-resolved photoemission spectroscopic data is attained. The stability of the dielectric solution with charge transfer in the Emery model with correction for double counting is analyzed in the Appendix.     

Comparative study of electron- and hole-doped high-Tc compounds in pseudogap regime: LDA+DMFT+Σk approach

Pseudogap regime for the prototype high-T_c compounds hole-doped Bi₂Sr₂CaCu₂O_8−x (Bi2212) and electron-doped Nd_2−xCe_xCuO₄ (NCCO) is described by means of novel generalized LDA+DMFT+Σ_k approach. Here, conventional dynamical mean-field theory (DMFT) equations are supplied with additional (momentum dependent) self-energy Σ_k. In the present case, Σ_k describes nonlocal dynamical correlations induced by short-ranged collective Heisenberg-like antiferromagnetic spin fluctuations. Material-specific model parameters of two neighboring CuO₂ layers of Bi2212 and single CuO₂ layer of NCCO were obtained within local density approximation (LDA) and constrained LDA method. We show that Fermi surface in presence of the pseudogap fluctuations have perfectly visible “hot-spots” for NCCO, while in Bi2212 there is just a rather broad region with strong antiferromagnetic scattering. Results obtained are in good agreement with recent ARPES and optical experiments.     

The vortex-like excitations detected by Nernst signals in high-T c superconductors

The nature of the pseudogap state and its relation to the d-wave superconductivity in high-T _c superconductors is still an open issue. The vortex-like excitations detected by the Nernst effect measurements exist in a certain temperature range above superconducting transition temperature T _c, which strongly support that the pseudogap phase is characterized by finite pairing amplitude with strong phase fluctuations and imply that the phase transition at T _c is driven by the loss of long-range phase coherence. We first briefly introduce the electronic phase diagram and pseudogap state of high-T _c superconductors, and then review the results of Nernst effect for different high-T _c superconductors. Related theoretical models are also discussed.     

Variational tests of current order parameters in the Hubbard model

Variational tests are performed for current order parameters as probable sources of the pseudogap normal state of cuprates. The calculations are carried out based on the states with correlations of the valence bond type whose formation can induce in principle both the superconducting order of the d symmetry and current phases. It is shown for the t-t′-U Hubbard models with a large value of U(～8t) and the Hubbard splitting of the conduction band that (1) phases of alternating charge and longitudinal spin currents cannot be realized and (2) transverse spin currents are not compatible with the superconducting order and they could exist against the normal-state background only within a very narrow doping region near the optimal one. This region does not correspond to the region of existence of a pseudogap in cuprates, which refutes the above-mentioned hypothesis of the pseudogap origin. The requirements to the parameters of models for which the consideration of correlations of the valence bond type yields a reasonable phase curve. The existence of current phases in the t-t′-U-V Hubbard models with a strong interaction (V>0.25t) of particles in neighboring sites is predicted when the d-superconductivity is completely suppressed.     

Spin correlation in the quasi-1D spin glass FeMgBO4

In FeMgBO₄ Fe³⁺ ions form isolated zig-zag chains cut off by Mg²⁺ impurities. The magnetic diffuse neutron scattering measured at different temperatures can be described by 1D spin correlations within the chain segments. Isotropic first and second neighbour interactions lead to a short-range helical spin arrangement which is perturbed at each diamagnetic impurity. Spin pair correlations increase with decreasing temperature down to 15 K where they reach saturation values reflecting a spin glass state.     

Superconductivity in the pseudogap state induced by short-order fluctuations

Peculiarities of the superconducting state (s and d pairing) are considered in a simple model of the pseudogap state caused by short-range fluctuations (e.g., of the antiferromagnetic type), which is based on the model of a Fermi surface with “hot” regions. A system of Gor’kov recurrence equations is constructed taking into account all diagrams in perturbation theory in the electron interaction with short-range fluctuations. The superconducting transition temperature is determined, and the temperature variation of the energy gap depending on the pseudogap width and the correlation length of short-range fluctuations is analyzed. In a similar approximation, a microscopic derivation of the Ginzburg-Landau expansion is carried out, and the behavior of the main physical parameters of the superconductor near the transition temperature is studied depending on the pseudogap width as well as the correlation length of the fluctuations. The obtained results are in qualitative agreement with a number of experiments with underdoped HTSC cuprates.     

Theory of dual fermion superconductivity in hole-doped cuprates

Since the discovery of the cuprate high-temperature superconductivity in 1986, a universal phase diagram has been constructed experimentally and numerous theoretical models have been proposed. However, there remains no consensus on the underlying physics thus far. Here, we theoretically investigate the phase diagram of hole-doped cuprates based on an itinerant-localized dual fermion model, with the charge carriers doped on the oxygen sites and localized holes on the copper d _{x2 ? y2} orbitals. We analytically demonstrate that the puzzling anomalous normal state or the strange metal could simply stem from a free Fermi gas of carriers bathing in copper antiferromagnetic spin fluctuations. The short-range high-energy spin excitations also act as the “magnetic glue” of carrier Cooper pairs and induce d-wave superconductivity from the underdoped to overdoped regime, distinctly different from the conventional low-frequency magnetic fluctuation mechanism. We further sketch out the characteristic dome-shaped critical temperature T _c versus doping level. The emergence of the pseudogap is ascribed to the localization of partial carriers coupled to the local copper moments or a crossover from the strange metal to a nodal Kondo-like insulator. Our work provides a consistent theoretical framework to understand the typical phase diagram of hole-doped cuprates and paves a distinct way to the studies of both non-Fermi liquid and unconventional superconductivity in strongly correlated systems.     

Effect of the Structural Disorder and Short-Range Order on the Electronic Structure and Magnetic Properties of the Fe<Subscript>2</Subscript>VAl Heusler Alloy

The Fe₂VAl Heusler alloy is of great interest because ab initio calculations predict the absence of magnetization in it and a half-metal behavior with a pseudogap at the Fermi level. At the same time, experimental data (low-temperature specific heat, electrical resistivity, and magnetic properties) show that it is difficult to achieve such characteristics, and Fe₂VAl samples usually have the characteristics of a poor magnetic metal. Ab initio calculations have been performed for ordered and disordered (Fe_1–xV _x )₃Al Heusler alloys with x = 0.33. It has been shown that the alloy in a structurally ordered state (L2₁ structure) is a half-metal with a deep pseudogap at the Fermi level and does not have magnetization. At the same time, antisite defects in the iron and vanadium sublattices of the disordered alloy (D0₃ structure) lead to an increase in the conductivity and to the appearance of spin polarization and magnetization of (2.1±0.1)μ_B/f.u. The short-range order in the disordered phase has been generated by increasing the concentration of clusters characteristic of the bcc structure of α-Fe, which results in an increase in the magnetization to (2.5±0.1)μ_B/f.u.     

Pseudogap and metal-insulator transitions in doped semiconductors

The electronic spectrum of a doped semiconductor described by the Anderson-Holstein impurity model and its conductivity derived from the Kubo linear response theory are calculated. Two characteristic temperatures depending on the doping level x are found in the phase diagram, T _PG and T _λ(x). The pseudogap that opens in the single-particle spectrum at low doping levels and temperatures closes at the lower one, T _PG. The pseudogap state of an insulator is attributed to spin fluctuations in a doped compound. At the higher characteristic temperature T _λ(x),, spin fluctuations vanish and the doped compound becomes a paramagnetic poor metal. Two distinct metal-insulator crossovers between semiconductor-like and metallic temperature dependence of resistivity are found. An insulator-to-poor-metal transition occurs at T ^*(x) ≈ T _λ(x). A poor-metal-to-insulator transition at a lower temperature is attributed to the temperature dependence of density of states in the pseudogap. It is shown that both transitions are observed in La_2?x Sr_xCUO₄.