Hidden Fermi Surface in K<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Fe<Subscript>2–<Emphasis Type="Italic">y</Emphasis></Subscript>Se<Subscript>2</Subscript>: LDA + DMFT Study

In this paper we provide theoretical LDA + DMFT support of recent angle-resolved photoemission spectroscopy (ARPES) observation of the so-called hidden hole-like band and corresponding hidden Fermi surface sheet near Γ-point in the K_0.62Fe_1.7Se₂ compound. To some extent, this is a solution to the long-standing riddle of Fermi surface absence around Γ-point in the K_xFe_2–ySe₂ class of iron chalcogenide superconductors. In accordance with the experimental data, Fermi surface was found near the Γ-point within LDA + DMFT calculations. Based on the LDA + DMFT analysis in this paper it is shown that the largest of the experimental Fermi surface sheets is actually formed by a hybrid Fe-3d ( xy, xz, yz )quasiparticle band. It is also shown that the Fermi surface is not a simple circle as DFT-LDA predicts, but has (according to the LDA + DMFT) a more complicated “propeller”-like structure due to correlations and multiorbital nature of the K_xFe_2–ySe₂ materials. While the smallest experimental Fermi surface around Γ-point is in some sense fictitious, since it is formed by the summation of the intensities of the spectral function associated with “propeller” loupes and is not connected to any of quasiparticle bands.     

Electronic structure and properties of high-T c superconducting cuprates in the normal and superconducting phases within the LDA + GTB approach

Theoretical investigations of the properties of high-T _c superconducting cuprates within the LDA + GTB method taking into account the magnetic and phonon pairing mechanisms have been reviewed. These properties are the concentration-dependent electronic structure, quantum phase transitions with a change in the topology of the Fermi surface, and the superconducting phase of the $d_{x^2 - y^2 }$ symmetry.     

Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates

A review of recent results for the doping dependence of the Fermi surface and mechanism of pairing in LaSrCuO obtained within the LDA+GTB multielectron approach is given. Both magnetic and phonon contributions to the d_x²-y²-gap are considered.     

Nodal d + id pairing and topological phases on the triangular lattice of Na(x)CoO(2).yH(2)O: evidence for an unconventional superconducting state

We show that finite angular momentum pairing chiral superconductors on the triangular lattice have point zeroes in the complex gap function. A topological quantum phase transition takes place through a nodal superconducting state at a specific carrier density x(c) where the normal state Fermi surface crosses the isolated zeros. For spin-singlet pairing, we show that the second-nearest-neighbor (d+id)-wave pairing can be the dominant pairing channel. The gapless critical state at x (c) approximately 0.25 has six Dirac points and is topologically nontrivial with a T3 spin relaxation rate below T(c). This picture provides a possible explanation for the unconventional superconducting state of Na(x)Co O(2). yH(2)O. Analyzing a pairing model with strong correlation using the Gutzwiller projection and symmetry arguments, we study these topological phases and phase transitions as a function of Na doping.     

Correlation between the Hall coefficient,penetration depth,transition temperature,gap anisotropy and hole concentration in layered high-temperature superconductors

We explore the correlation between the Hall coefficient, penetration depth, transition temperature, gap anisotropy and hole concentration in a tight binding model for layered high-temperature superconductors. By adopting the BCS strategy, nearest neighbor intralayer singlet and extendeds-wave pairing cut off at the hole Fermi energy, remarkable agreement with generic experimental facts is obtained. Thus, a cylindrical hole Fermi surface and intralayer extendeds-wave singlet pairing appear to be generic features of the cuprate semiconductors. For high doping levels, however, intralayerd-wave singlet pairing appears to be the stable phase.     

Antiferromagnetism in metals: from the cuprate superconductors to the heavy fermion materials

The critical theory of the onset of antiferromagnetism in metals, with concomitant Fermi surface reconstruction, has recently been shown to be strongly coupled in two spatial dimensions. The onset of unconventional superconductivity near this critical point is reviewed: it involves a subtle interplay between the breakdown of fermionic quasiparticle excitations on the Fermi surface and the strong pairing glue provided by the antiferromagnetic fluctuations. The net result is a logarithm-squared enhancement of the pairing vertex for generic Fermi surfaces, with a universal dimensionless coefficient independent of the strength of interactions, which is expected to lead to superconductivity at the scale of the Fermi energy. We also discuss the possibility that the antiferromagnetic critical point can be replaced by an intermediate 'fractionalized Fermi liquid' phase, in which there is Fermi surface reconstruction but no long-range antiferromagnetic order. We discuss the relevance of this phase to the underdoped cuprates and the heavy fermion materials.     

Non-fermi liquid and pairing in electron-doped cuprates

We study the normal state and pairing instability in electron-doped cuprates in a model with long-ranged antiferromagnetic spin fluctuations close to an antiferromagnetic quantum-critical point. We show that the fermionic self-energy has a non-Fermi-liquid form leading to peculiar frequency dependencies of the conductivity and the Raman response. We solve the pairing problem and demonstrate that T(c) is determined by the curvature of the Fermi surface, and the pairing gap delta (kappa, omega) is strongly nonmonotonic along the Fermi surface. The normal state frequency dependencies, the value of T(c) is approximately 10 K, and the kappa dependence of the gap agree with the experiment.     

Electronic Structure of FeSe Monolayer Superconductors: Shallow Bands and Correlations

Electronic spectra of typical single FeSe layer superconductor—FeSe monolayer film on SrTiO₃ substrate (FeSe/STO) obtained from ARPES data reveal several puzzles: what is the origin of shallow and the so called “replica” bands near the M-point and why the hole-like Fermi surfaces near the Γ-point are absent. Our extensive LDA+DMFT calculations show that correlation effects on Fe-3d states can almost quantitatively reproduce rather complicated band structure, which is observed in ARPES, in close vicinity of the Fermi level for FeSe/STO. Rather unusual shallow electron-like bands around the M-point in the Brillouin zone are well reproduced. Detailed analysis of the theoretical and experimental quasiparticle bands with respect to their origin and orbital composition is performed. It is shown that for FeSe/STO system the LDA calculated Fe-3d _xy band, renormalized by electronic correlations within DMFT gives the quasiparticle band almost exactly in the energy region of the experimentally observed “replica” quasiparticle band at the Mpoint. However, correlation effects alone are apparently insufficient to eliminate the hole-like Fermi surfaces around the Γ-point, which are not observed in most ARPES experiments. The Fermi surfaces remain here even if Coulomb and/or Hund interaction strengths are increased while overall agreement with ARPES worsens. Increase of number of electrons also does not lead to vanishing of this Fermi surface and makes agreement of LDA+DMFT results with ARPES data much worse. We also present some simple estimates of “forward scattering” electron-optical phonon interaction at FeSe/STO interface, showing that it is apparently irrelevant for the formation of “replica” band in this system and significant increase of superconducting T _c .     

Fermi surface of NaxCoO2

Doping evolution of the Fermi surface topology of Na(x)CoO(2) is studied systematically. Both local density approximation (LDA) and local spin density approximation (LSDA) predict a large Fermi surface as well as small hole pockets for doping levels x approximately 0.5. In contrast, the hole pockets are completely absent for all doping levels within LSDA+U. More importantly, we find no violation of Luttinger's rule in this system. The measured Fermi surface of Na(0.7)CoO(2) can be explained by its half-metallic behavior and agrees with our LSDA+U calculations.     

Pairing in spin polarized two-species fermionic mixtures with mass asymmetry

We discuss on the pairing mechanism of fermions with mismatch in their Fermi momenta due to a mass asymmetry. Using a variational ansatz for the ground state we also discuss the BCS-BEC crossover of this system. It is shown that the breached pairing solution with a single Fermi surface is stable in the BEC regime. We also include the temperatures effect on the fermion pairing within an approximation that is valid for temperatures much below the critical temperature.     

铁基超导体系基于电子关联强度的统一相图

铁基超导和铜基超导具有诸多相似性,这为建立统一的高温超导机理图像提供了可能性.然而,对铁基超导体系中无论是进行电荷掺杂、还是等价掺杂来改变化学压力,都能产生定性上类似、而细节上纷繁复杂的相图,这对建立统一的图像造成了困难.研究化学掺杂效应如何在微观上影响电子结构和超导电性,区分主导超导电性演化的主要因素和次要因素,对建立统一图像和揭示高温超导机理至关重要.本文综述了对铁基超导体系中化学掺杂效应的一系列角分辨光电子能谱研究,涵盖了基于FeAs和FeSe面的多种代表性铁基超导体系,包括异价掺杂、等价掺杂、在元胞不同位置的化学掺杂,及其对电子体系在费米面结构、杂质散射、电子关联强度等方面的影响.实验结果表明：电子关联性或能带宽度是多个铁基超导相图背后的普适参数,不同的晶格和杂质散射效应导致了并不重要的复杂细节,而费米面拓扑结构与超导电性的关联并不强.这些结果对弱耦合机理图像提出了挑战,并促使人们通过局域反铁磁交换作用配对图像在带宽演化层面上统一地理解铁基超导.     

Anisotropy effects in superconductors with magnetic impurities. I

The influence of Fermi surface anisotropy on the superconducting transition temperature of strong coupling superconductors containing magnetic and nonmagnetic impurities is investigated. It is found that the concentration dependent transition temperature shows typical departures from the corresponding curve of a single-band isotropic superconductor. These departures occur either for very small ( _ij) or for very large ( _ij0) interband scattering of conduction electrons on nonmagnetic impurities (i, j label the states in different bands or in different zones of the Fermi surface). In the case of unequal cut-off frequencies for different zones on the Fermi surface it is shown that all effects of unequal cut-offs can be eliminated by introducing effective electron-phonon pairing interactions. In the presence of impurities these effective pairing interactions become weakly impurity dependent giving rise to a new pair-weakening mechanism. Quantitative results on the basis of a simple two-band or two-zone model are presented.     

Low-temperature collapse of the Fermi surface and phase transitions in correlated Fermi systems

A topological crossover, associated with the collapse of the Fermi surface in strongly correlated Fermi systems, is examined. It is demonstrated that in these systems, the temperature domain where standard Ferrai liquid results hold dramatically narrows, because the Landau regime is replaced by a classical one. The impact of the collapse of the Fermi surface on pairing correlations is analyzed. In the domain of the Lifshitz phase diagram where the Fermi surface collapses, splitting of the BCS superconducting phase transition into two different ones of the same symmetry is shown to occur.     

Insight into the f-derived Fermi surface of the heavy-fermion compound YbRh2Si2

Angle-resolved photoelectron spectroscopy (ARPES) was used to study the Fermi surface of the heavy-fermion system YbRh(2)Si(2) at a temperature of about 10 K, i.e., a factor of 2 below the Kondo energy scale. We observed sharp structures with a well-defined topology, which were analyzed by comparing with results of band-structure calculations based on the local-density approximation (LDA). The observed bulk Fermi surface presents strong similarities with that expected for a trivalent Yb state, but is slightly larger, has a strong Yb-4f character, and deviates from the LDA results by a larger region without states around the Γ point. These properties are qualitatively explained in the framework of a simple f-d hybridization model. Our analysis highlights the importance of taking into account surface states and doing an appropriate projection along k(z) when comparing ARPES data with results from theoretical calculations.     

Possible spin-tripletf-wave pairing due to disconnected fermi surfaces in NaxCoO2.yH2O

We propose that the spin-triplet pairing mechanism due to disconnected Fermi surfaces proposed in our previous study [Phys. Rev. B 63, 174507 (2001)]] may be at work in a recently discovered superconductor NaxCoO2.yH2O. We introduce a single band effective model that takes into account the pocketlike Fermi surfaces along with the van Hove singularity near the K point found in the band calculation results. Applying the fluctuation exchange method and solving the linearized Eliashberg equation, the most dominant pairing is found to have spin-triplet f-wave symmetry, where the nodes of the gap function do not intersect the pocket Fermi surfaces. The presence of finite Tc is suggested in sharp contrast to cases when the gap nodes intersect the Fermi surface.     

Spin-triplet pairing instability of the spinon fermi surface in a U(1) spin liquid

Recent experiments on the organic compound kappa-(ET)2Cu2(CN)3 have provided a promising example of a two-dimensional spin liquid state. This phase is described by a two-dimensional spinon Fermi sea coupled to a U(1) gauge field. We study Kohn-Luttinger-like pairing instabilities of the spinon Fermi surface due to singular interaction processes with twice-the-Fermi-momentum transfer. We find that under certain circumstances the pairing instability occurs in odd-orbital-angular momentum or spin-triplet channels. Implications to experiments are discussed.     

LDA and GGA investigations of some ground state properties of aluminium with the all electron MAPW method

Both in local-density approximation (LDA) and in generalised-gradient approximation (GGA) the electronic structure of Aluminium is evaluated by use of the modified augmented plane wave (MAPW) self-consistent scheme. The LDA based on the exchange correlation functional by Vosko, Wilk and Nusair gives the equilibrium lattice constant in good accord with its experimental value. The hole sheet of the Fermi surface, h₂, is well described by weakly distorted spheres with origin at and in the reciprocal lattice. Near and above the equilibrium lattice constant the electronic sheet, e₃, is found to be quite similar to the model originally proposed by Ashcroft. However, even moderate compressions induce a drastic variation.Received: 17 November 2003, Published online: 2 April 2004PACS: 71.18. + y Fermi surface: calculations and measurements; effective mass, g factor - 71.20.-b Electron density of states and band structure of crystalline solids     

Small-q phonon-mediated superconductivity in organic kappa-BEDT-TTF compounds

We propose a new picture for superconductivity in kappa-(BEDT-TTF)2X salts arguing that small- q electron-phonon scattering dominates the pairing. We reproduce the distinct X-shaped d-wave gap reported recently by magneto-optic measurements and we argue that the softness of the momentum structure of the gap and the near degeneracy of s- and d-wave gap states may be at the origin of the experimental controversy about the gap symmetry. We show that a magnetic field applied parallel to the planes may induce extended gapless regions on the Fermi surface accounting for the experimental signatures of a Fulde-Ferrel-Larkin-Ovchinikov state and it may induce gap symmetry transitions as well.     

Nonlocal density approximation to exchange and correlation: Ground state properties of solid copper and vanadium

Fermi surface parameters and x-ray scattering form factors of Cu and V are calculated using an approximation for the exchange-correlation potential, which is nonlocal in the electronic density. For Cu the results are very close to recent experimental data, especially the neck radius of the Fermi surface is reproduced almost exactly. For V, where previous calculations in LDA so far gave much too large Fermi surface ellipses, non-local effects in the long range part of the xc-potential decrease the size of these ellipses so drastically, that they now become too small. The residual discrepancy may be attributed to a local approximation of the short range part of the xc-potential in the present calculation.