Angle-resolved photoemission spectroscopy study of the (101) surface of the Kondo insulator CeNiSn

The electronic structure of CeNiSn, which is considered a possible topological Kondo insulator, has been investigated by employing synchrotron radiation excited angle-resolved photoemission spectroscopy (ARPES). We have found that the easy cleavage plane in CeNiSn is (101), for which we have investigated the Fermi surface (FS) and band structures. The measured FS and ARPES for the (101) plane are described well by the calculated FS and band structures, obtained from the DFT calculations. The measured ARPES bands and photon energy map show that the metallic states crossing the Fermi level have the 3D nature, casting a negative suspicion for the existence of the topological surface states of the 2D character in CeNiSn. The Ce 4f Kondo resonance peak is observed in Ce 4d → 4f resonant photoemission spectroscopy, suggesting the importance of the Ce 4f electrons in determining the temperature-dependent topological electronic structure of CeNiSn.     

First principles simulations of energy and polarization dependent angle-resolved photoemission spectra of Bi2212

We discuss first-principles simulations of angle-resolved photoemission (ARPES) intensity in Bi2212 where the photoexcitation process is modeled realistically by taking into account the full crystal wavefunctions of the initial and final states in the presence of the surface. Some recent results aimed at understanding the effects of the energy and polarization dependencies of the ARPES matrix element are presented. The nature of the Fermi surface (FS) maps obtained via ARPES by holding the initial state energy fixed at the Fermi energy (E_F) is clarified. The theoretically predicted FS map at 21 eV photon energy displays a remarkable level of agreement with the corresponding ARPES spectrum taken over a large area of the (k_x,k_y) plane. Our analysis shows how the ARPES matrix element can help disentangle closely spaced energy levels and FS sheets and highlight different aspects of the electronic spectrum in complex materials under various experimental conditions.     

Electronic Raman spectra in iron-based superconductors with two-orbital model

Electronic Raman spectra in iron-based superconductors with two-orbital model is discussed. In the orbital space, some possible pairing symmetries of the gap are selected. To further discriminate them, electronic Raman spectra and spectra weight at Fermi surface (FS) which helps understand the Raman spectra are calculated in each case. From the low energy threshold, the number of Raman peaks, and the low frequency power law behavior, we can judge whether it is full gap or nodal gap, and even one gap or multi-gaps. The results provide useful predictions for comparison with experiments.     

Reconstruction of the Fermi surface in the pseudogap state of cuprates

Reconstruction of the Fermi surface of high-temperature superconducting cuprates in the pseudogap state is analyzed within a nearly exactly solvable model of the pseudogap state, induced by short-range order fluctuations of the antiferromagnetic (AFM), spin-density wave (SDW), or a similar charge-density wave (CDW) order parameter, competing with the superconductivity. We explicitly demonstrate the evolution from “Fermi arcs” (on the “large” Fermi surface) observed in the ARPES experiments at relatively high temperatures (when both the amplitude and phase of the density waves fluctuate randomly) towards the formation of typical “small” electron and hole “pockets,” which are apparently observed in the de Haas-van Alphen and Hall resistance oscillation experiments at low temperatures (when only the phase of the density waves fluctuate and the correlation length of the short-range order is large enough). A qualitative criterion for the quantum oscillations in high magnetic fields to be observable in the pseudogap state is formulated in terms of the cyclotron frequency, the correlation length of fluctuations, and the Fermi velocity. The text was submitted by the authors in English.     

Interaction effects in single layer and multi-layer graphene

We discuss the excitation spectrum, electronic susceptibilities, and possible electronic instabilities in graphene and graphene stacks. The corrections due interactions of Landau levels in graphene are analyzed. At low dopings, and for sufficiently low couplings, single layer graphene is stable against ferromagnetism. On the other hand, a graphene bilayer, and infinite graphite, are unstable towards ferromagnetism and antiferromagnetism.     

Optical conductivity in a simple model of a pseudogap state of a two-dimensional system

Calculations of the optical conductivity are performed in a simple model of the electronic spectrum of a two-dimensional system with “hot regions” on the Fermi surface. The model leads to a strong restructuring of the spectral density (pseudogap) in these regions. It is shown that this model makes it possible to reproduce qualitatively the basic features of the optical measurements in the pseudogap state of high-temperature superconducting cuprates. Pis’ma Zh. éksp. Teor. Fiz. 69, No. 6, 447–452 (25 March 1999)     

Origin of “Hot Spots” in the pseudogap regime of Nd1.85Ce0.15CuO4: An LDA + DMFT + Σk study

The material-specific electronic band structure of the electron-doped high- T _c cuprate Nd_1.85Ce_0.15CuO₄ (NCCO) is calculated in the pseudogap regime using the recently developed generalized LDA + DMFT + Σ _k scheme. The LDA/DFT (density-functional theory within local density approximation) provides model parameters (hopping integral values and local Coulomb interaction strength) for the one-band Hubbard model, which is solved by the DMFT (dynamical mean-field theory). To take pseudogap fluctuations into account, the LDA + DMFT is supplied with an “external” k-dependent self-energy Σ _k that describes interaction of correlated conducting electrons with nonlocal Heisenberg-like antiferromagnetic (AFM) spin fluctuations responsible for the pseudogap formation. Within this LDA + DMFT + Σ _k approach, we demonstrate the formation of pronounced hot spots on the Fermi surface (FS) map in NCCO, opposite to our recent calculations for Bi₂Sr₂CaCu₂O_{8 − δ} (Bi2212), which have produced a rather extended region of the FS “destruction.” There are several physical reasons for this fact: (i) the hot spots in NCCO are located closer to the Brillouin zone center; (ii) the correlation length ξ of AFM fluctuations is longer for NCCO; (iii) the pseudogap potential Δ is stronger than in Bi2212. Comparison of our theoretical data with recent bulk-sensitive high-energy angle-resolved photoemission (ARPES) data for NCCO provides good semiquantitative agreement. Based on that comparison, an alternative explanation of the van Hove singularity at −0.3 eV is proposed. Optical conductivity for both Bi2212 and NCCO is also calculated within the LDA + DMFT + Δ _k scheme and is compared with experimental results, demonstrating satisfactory agreement. The text was submitted by the authors in English.     

Electronic structure,topological phase transitions and superconductivity in (K,Cs)<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>Fe<Subscript>2</Subscript>Se<Subscript>2</Subscript>

We present LDA band structure of novel hole doped high temperature superconductors (T _c ∼ 30 K) K _x Fe₂Se₂ and Cs _x Fe₂Se₂ and compare it with previously studied electronic structure of isostructural FeAs superconductor BaFe₂As₂ (Ba122). We show that stoichiometric KFe₂Se₂ and CsFe₂Se₂ have rather different Fermi surfaces as compared with Ba122. However at about 60% of hole doping Fermi surfaces of novel materials closely resemble those of Ba122. In between these dopings we observe a number of topological Fermi surface transitions near the Γ point in the Brillouin zone. Superconducting transition temperature T _c of new systems is apparently governed by the value of the total density of states (DOS) at the Fermi level.     

Spectral properties of incommensurate charge-density wave systems

The concept of frustrated phase separation is applied to investigate its consequences for the electronic structure of the high T _c cuprates. The resulting incommensurate charge density wave (CDW) scattering is most effective in creating local gaps in k-space when the scattering vector connects states with equal energy. Starting from an open Fermi surface we find that the resulting CDW is oriented along the (10)- and (or) (01)-direction which allows for a purely one-dimensional or a two-dimensional “eggbox type” charge modulation. In both cases the van Hove singularities are substantially enhanced, and the spectral weight of Fermi surface states near the M-points, tends to be suppressed. Remarkably, a leading edge gap arises near these points, which, in the eggbox case, leaves finite arcs of the Fermi surface gapless. We discuss our results with repect to possible consequences for photoemission experiments. Received 14 June 1999     

Angle-resolved photoemission study of the cobalt oxide superconductor Na(x)CoO(2) x yH(2)O: observation of the Fermi surface

The cobalt oxide superconductor Na(x)CoO(2) x yH(2)O is studied by angle-resolved photoemission spectroscopy. We report the Fermi surface (FS) topology and electronic structure near the Fermi level (E(F)) in the normal state of Na(x)CoO(2) x yH(2)O. Our result indicates the presence of the hexagonal FS centered at the Gamma point, while the small pocket FSs along Gamma-K direction are absent, similar to Na(x)CoO(2). The top of the e(g)(') band, which is expected in band calculations to form the small pocket FSs, extends to within approximately 30 meV below E(F), closer to E(F) than in Na(x)CoO(2). We discuss its possible role in superconductivity, comparing with other experimental and theoretical results.     

Direct observation of the multisheet Fermi surface in the strongly correlated transition metal compound ZrZn2

The existence of flat areas of a Fermi surface (FS), predicted by electronic structure calculations and used in models of both magnetically mediated and phonon-mediated Fulde-Ferrell-Larkin-Ovchinnikov superconducting states, is reported in the paramagnetic phase of the ferromagnetic superconductor ZrZn2 using positron annihilation. The strongly mass-renormalized FS sheet, dominating the Fermi level density of states, is seen for the first time. The delocalization of the magnetization is studied using measured and calculated magnetic Compton profiles.     

Influence of Fermi surface topology on kinetic properties of Fe-Co alloys in the domain close to an equiatom composition

The electron energy spectrum for the superstructure FeCo is computed by a symmetrized Green's function method. A curve of the density of the electron states N() and the Fermi surface (FS) section is constructed for the ferromagnetic state obtained by a rigid shift in conformity with the value of the atomic magnetic moment of the alloy. A FS scheme is proposed, consisting of definite sheets belonging to different energy bands emerging at the Fermi level. A semiquantitative estimate is made of the magnitude of the FS area, and the contribution of separate FS sheets to the magnitude of the anomalous Hall R_s, Nernst-Ettingshausen Q_s and thermal emf S coefficients are examined. The nature of the change in the separate FS sections as the alloy composition changes is examined within the framework of the rigid band model, and a qualitative explanation is obtained for the concentration dependence of R_s and S in Fe-Co alloys.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 12, pp. 3–9, December, 1981.     

Characterization of the Fermi surface of the organic superconductor - by measurements of Shubnikov-de Haas and angle-dependent magnetoresistance oscillations and by electronic band-structure calculations

The electronic structure of the quasi two-dimensional (2D) organic superconductor -(ET)₂SF₅CH₂CF₂SO₃ was examined by measuring Shubnikov-de Haas (SdH) and angle-dependent magnetoresistance (AMRO) oscillations and by comparing with electronic band-structure calculations. The SdH oscillation frequencies follow the angular dependence expected for a 2D Fermi surface (FS), and the observed fundamental frequency shows that the 2D FS is 5% of the first Brillouin zone in size. The AMRO data indicate that the shape of the 2D FS is significantly non-circular. The calculated electronic structure has a 2D FS in general agreement with experiment. From the temperature and angular dependence of the SdH amplitude, the cyclotron and band effective masses were estimated to be and ,where g is the conduction electron g factor and the free electron mass. The band effective mass is estimated to be from the calculated electronic band structure. Received: 3 March 1997 / Revised: 5 May 1997 / Received in final form: 5 November 1997 / Accepted: 10 November 1997     

Pairs of Electronic States with Population Inversion in the Energy Interval Optimum for Wave Generation

The characteristic s-surfaces in quasi-momentum space separating pairs of electronic states that can generate elastic waves at the stage of growth of a martensite crystal are determined for a model electronic spectrum of crystals with BCC lattices. The relative number of active electronic states (R_eff/R) is numerically estimated for the energy interval Δ = 0.2 eV counted from the Fermi energy level. The dependence of R_eff/R on the ratio of the parameters of interaction between the first and second neighbors is calculated for the BCC and FCC lattices. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 7, pp. 18–22, July, 2005.     

Refining Fermi surface topologies from ab initio calculations through momentum density spectroscopies

It is well known that the agreement between the Fermi surface topologies predicted by ab initio electronic structure calculations and experiment can often be brought into much better agreement through small rigid-band-like shifts. A new method for refining these calculations using experimental data containing Fermi surface information, based on a rigid-band-like fitting approach is presented. In this method, experimental data from different methods can be combined to refine and deliver a ‘tuned’ bandstructure, allowing an investigation of FS nesting properties, a quantitative comparison between experiment and calculation, and highlighting the origin of inconsistencies. Results of the application of this method to positron annihilation experiments in vanadium are presented, showing significant improvement over the ab initio calculation. In order to demonstrate the versatility of this fitting method, it has been applied to a combination of positron annihilation measurements and magnetic Compton scattering experiments in ferromagnetic nickel.     

Experimental proof for a quasi-one-dimensional band structure of V3Si

A positron annihilation experiment on V₃Si in the [100] direction is presented. It shows that the Fermi surface (FS) contains planar sections, proving the q-1-D nature of the electronic band structure. One possible way to account for the positions of the planar sections, is by a band structure with a FS at $\text{～ 0.9}\text{π}\text{a}$, belonging to the σ-band (m_l = 0) and a δ₂-band (m_l = ±2) with a density of states peak just below the Fermi level, which yields planar sections of the FS at $\text{～ 0.2}\text{π}\text{a}$ and $\text{～ 0.6}\text{π}\text{a}$, in agreement with a LCAO calculation.     

Fermi surface and magnetic structure of TmGa3

We carry out measurements of the two-dimensional angular correlation of the positron annihilation radiation (2D-ACAR) to reconstruct the complex multisheet Fermi surface (FS) of the cubic rare-earth (RE) compound TmGa3. We discover a correlation between the antiferromagnetic structures and the nesting of the FS along the [110] directions. Moreover, we propose methods to estimate the density of states at the Fermi energy ( EF) and the electronic contribution to the specific heat [we obtain N(EF) = 13.6 states/Ryd cell and gamma = 2.4 mJ/mole K2].     

Shubnikov–de Haas Thermoelectric Field Oscillations in Layered Conductors in the Vicinity of a Topological Lifshits Transition

Journal of Experimental and Theoretical Physics - We have studied the response of a layered conductor with a quasi-two-dimensional electron spectrum and a multisheet Fermi surface (FS) formed by...     

Can one determine the underlying fermi surface in the superconducting state of strongly correlated systems?

The question of determining the underlying Fermi surface (FS) that is gapped by superconductivity (SC) is of central importance in strongly correlated systems, particularly in view of angle-resolved photoemission experiments. Here we explore various definitions of the FS in the superconducting state using the zero-energy Green's function, the excitation spectrum, and the momentum distribution. We examine (a) d-wave SC in high-Tc cuprates, and (b) the s-wave superfluid in the BCS-Bose-Einstein condensation (BEC) crossover. In each case we show that the various definitions agree, to a large extent, but all of them violate the Luttinger count and do not enclose the total electron density. We discuss the important role of chemical potential renormalization and incoherent spectral weight in this violation.