Valence Regime Research Articles

Migdal–Eliashberg superconductivity in a Kondo lattice

We apply the Migdal–Eliashberg theory of superconductivity to heavy-fermion and mixed valence materials. Specifically, we extend the Anderson lattice model to a case when there exists a strong coupling between itinerant electrons and lattice vibrations. Using the saddle-point approximation, we derive a set of coupled nonlinear equations which describe competition between the crossover to a heavy-fermion or mixed-valence regimes and conventional superconductivity. We find that superconductivity at strong coupling emerges on par with the development of the many-body coherence in a Kondo lattice. Superconductivity is gradually suppressed with the onset of the Kondo screening and for strong electron-phonon coupling the Kondo screening exhibits a characteristic re-entrant behavior. Even though for both weak and strong coupling limits the suppression of superconductivity is weaker in the mixed-valence regime compared to the local moment one, superconducting critical temperature still remains nonzero. In the weak coupling limit the onset of the many body coherence develops gradually, in the strong coupling limit it emerges abruptly in the mixed valence regime while in the local moment regime the f-electrons remain effectively decoupled from the conduction electrons. Possibility of experimental realization of these effects in Ce-based compounds is also discussed.

Beam spin asymmetry measurements of deeply virtual π0 production with CLAS12

The new experimental measurements of beam spin asymmetry were performed for the deeply virtual exclusive π0 production in a wide kinematic region with the photon virtualities Q2 up to 6.6 GeV2 and the Bjorken scaling variable xB in the valence regime. The data were collected by the CEBAF Large Acceptance Spectrometer (CLAS12) at Jefferson Lab with longitudinally polarized 10.6 GeV electrons scattered on an unpolarized liquid-hydrogen target. Sizable asymmetry values indicate a substantial contribution from transverse virtual photon amplitudes to the polarized structure functions. The interpretation of these measurements in terms of the Generalized Parton Distributions (GPDs) demonstrates their sensitivity to the chiral-odd GPD E¯T, which contains information on quark transverse spin densities in unpolarized and polarized nucleons and provides access to the nucleon's transverse anomalous magnetic moment. Additionally, the data were compared to a theoretical model based on a Regge formalism that was extended to the high photon virtualities.

Thermoelectric properties of a double quantum dot out of equilibrium in Kondo and intermediate valence regimes

Thermoelectric properties of a double quantum dot out of equilibrium in Kondo and intermediate valence regimes

First Measurement of Hard Exclusive π^{-}Δ^{++} Electroproduction Beam-Spin Asymmetries off the Proton.

The polarized cross-section ratio σ_{LT^{'}}/σ_{0} from hard exclusive π^{-}Δ^{++} electroproduction off an unpolarized hydrogen target has been extracted based on beam-spin asymmetry measurements using a 10.2 GeV/10.6 GeV incident electron beam and the CLAS12 spectrometer at Jefferson Lab. The study, which provides the first observation of this channel in the deep-inelastic regime, focuses on very forward-pion kinematics in the valence regime, and photon virtualities ranging from 1.5 GeV^{2} up to 7 GeV^{2}. The reaction provides a novel access to the d-quark content of the nucleon and to p→Δ^{++} transition generalized parton distributions. A comparison to existing results for hard exclusive π^{+}n and π^{0}p electroproduction is provided, which shows a clear impact of the excitation mechanism, encoded in transition generalized parton distributions, on the asymmetry.

CJ15 global PDF analysis with new electroweak data from the STAR and SeaQuest experiments

We present updates to a recent CTEQ-Jefferson Lab (CJ) global analysis of parton distribution functions with a new set of electroweak data that provide unique access to quark flavor separation in the proton. In particular, recent WW and ZZ boson measurements from the STAR experiment at RHIC put additional constraints on light quarks and antiquarks near the valence regime. The new measurement of the Drell-Yan lepton pair production ratio in p+pp+p and p+dp+d collisions by the SeaQuest experiment at Fermilab extends the large-xx coverage of the previous E866 experiment and sheds new light on the light antiquarks distribution. In this report, the impact of these new data sets on parton distribution functions will be presented with emphasis given to the flavor asymmetry of the light antiquark sea at large values of the parton momentum xx.

A multidimensional study of the structure function ratio [formula omitted] from hard exclusive π+ electro-production off protons in the GPD regime

A multidimensional extraction of the structure function ratio σLT′/σ0 from the hard exclusive e→p→e′nπ+ reaction above the resonance region has been performed. The study was done based on beam-spin asymmetry measurements using a 10.6 GeV incident electron beam on a liquid-hydrogen target and the CLAS12 spectrometer at Jefferson Lab. The measurements focus on the very forward regime (t/Q2 ≪ 1) with a wide kinematic range of xB in the valence regime (0.17 <xB < 0.55), and virtualities Q2 ranging from 1.5 GeV2 up to 6 GeV2. The results and their comparison to theoretical models based on Generalized Parton Distributions demonstrate the sensitivity to chiral-odd GPDs and the directly related tensor charge of the nucleon. In addition, the data is compared to an extension of a Regge formalism at high photon virtualities. It was found that the Regge model provides a better description at low Q2, while the GPD model is more appropriate at high Q2.

Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy

First principles theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, especially for heavy elements and/or core excitations containing fingerprints of scalar and spin-orbit relativistic effects. To address this, we formulate a methodology for simulating TAS within the relativistic real-time, time-dependent density functional theory (RT-TDDFT) framework, for both the valence and core energy regimes. Especially for TAS, full four-component (4c) RT simulations are feasible but computationally demanding. Therefore, in addition to the 4c approach, we also introduce the atomic mean-field exact two-component (amfX2C) Hamiltonian accounting for one- and two-electron picture-change corrections within RT-TDDFT. amfX2C preserves the accuracy of the parent 4c method at a fraction of its computational cost. Finally, we apply the methodology to study valence and near-L2,3-edge TAS processes of experimentally relevant systems and provide additional physical insights using relativistic nonequilibrium response theory.

Intermediate valence state in YbB4 revealed by resonant x-ray emission spectroscopy

We report the temperature dependence of the Yb valence in the geometrically frustrated compound from 12 to 300 K using resonant x-ray emission spectroscopy at the Yb transition. We find that the Yb valence, v, is hybridized between the v = 2 and v = 3 valence states, increasing from at 12 K to at 300 K, confirming that is a Kondo system in the intermediate valence regime. This result indicates that the Kondo interaction in is substantial, and is likely to be the reason why does not order magnetically at low temperature, rather than this being an effect of geometric frustration. Furthermore, the zero-point valence of the system is extracted from our data and compared with other Kondo lattice systems. The zero-point valence seems to be weakly dependent on the Kondo temperature scale, but not on the valence change temperature scale T v .

Study the mixed valence problem in asymmetric Anderson model: Fano–Kondo resonance around Fermi level

We numerically calculate the local density of states (LDOS) in asymmetric Anderson model in mixed valence regime using hierarchical equations of motion approach. Based on the idea that the asymmetric line shape of LDOS around Fermi level stems from the interference between the single particle resonance and the Kondo resonance, we perform a fitting. From the fitting results, we obtain the Kondo temperatures and the Fano factors with changing the single particle energy. The tendency of Kondo temperature agrees with the previous analytic expressions and the Fano factors are in an expected variation of Fano resonance. Our study shows that the Fano–Kondo resonance can reasonably explain the asymmetric line shape of the LDOS around the Fermi level.

Deep Exclusive Electroproduction of π^{0} at High Q^{2} in the Quark Valence Regime.

We report measurements of the exclusive neutral pion electroproduction cross section off protons at large values of x_{B} (0.36, 0.48, and 0.60) and Q^{2} (3.1 to 8.4 GeV^{2}) obtained from Jefferson Lab Hall A experiment E12-06-014. The corresponding structure functions dσ_{T}/dt+εdσ_{L}/dt, dσ_{TT}/dt, dσ_{LT}/dt, and dσ_{LT^{'}}/dt are extracted as a function of the proton momentum transfer t-t_{min}. The results suggest the amplitude for transversely polarized virtual photons continues to dominate the cross section throughout this kinematic range. The data are well described by calculations based on transversity generalized parton distributions coupled to a helicity flip distribution amplitude of the pion, thus providing a unique way to probe the structure of the nucleon.

Examining the EMC effect using the F2n neutron structure function

The persistently mysterious deviations from unity of the ratio of nuclear target structure functions to those of deuterium as measured in deep inelastic scattering (often termed the "EMC Effect") have become the canonical observable for studies of nuclear medium modifications to free nucleon structure in the valence regime. The structure function of the free proton is well known from numerous experiments spanning decades. The free neutron structure function, however, has remained difficult to access. Recently it has been extracted in a systematic study of the global data within a parton distribution function extraction framework and is available from the CTEQ-Jefferson Lab (CJ) Collaboration. Here, we leverage the latter to introduce a new method to study the EMC Effect in nuclei by re-examining existing data in light of the the magnitude of the medium modifications to the free neutron and proton structure functions independently. From the extraction of the free neutron from world data, it is possible to examine the nuclear effects in deuterium and their contribution to our interpretation of the EMC Effect. In this study, we observe that the ratio of the deuteron to the sum of the free neutron and proton structure functions has some $x_{B}$ and $Q^{2}$ dependencies that impact the magnitude of the EMC Effect as typically observed. Specifically, different EMC slopes are obtained when data from different $x_{B}$ and $Q^{2}$ values are utilized. While a linear correlation persists between the EMC and short range correlation effects, the slope is modified when deuteron nuclear effects are removed.

Excitation pathways in resonant inelastic x-ray scattering of solids

We present a novel derivation of resonant inelastic x-ray scattering (RIXS) which yields an expression for the RIXS cross section in terms of emission pathways between intermediate and final many-body states. Thereby electron-hole interactions are accounted for, as obtained from full diagonalization of the Bethe-Salpeter equation within an all-electron first-principles framework. We demonstrate our approach with the emission spectra of the fluorine K edge in LiF, and provide an in-depth analysis of the pathways that determine the spectral shape. Excitoninc effects are shown to play a crucial role in both the valence and core regime.

Anomalous thermal expansion in intermediate valence compound Ce2Ni3Si5

The linear thermal expansion coefficients in the intermediate valence system Ce2Ni3Si5 were determined along the main crystallographic directions by means of neutron diffraction in the temperature range 10–300 K. The anomalous contribution to thermal expansion due to valence instabilities of cerium was estimated by employing the virtual mix approach. The magnitude of the anomalous magnetic contribution to the volume coefficient of thermal expansion in this intermetallic system is about 1.2× 10−5 K−1. The observed effect is caused by a strong temperature dependence of the degree of the partial delocalization of the cerium 4f electrons in the intermediate valence regime. The effective Kondo temperature of Ce2Ni3Si5 TK = 140 К obtained in the present work is in a very good agreement with the earlier estimates based on the temperature dependences of the macroscopic magnetic and thermodynamic properties.

Magnetic field dependence of the thermopower of Kondo-correlated quantum dots: Comparison with experiment

Signatures of the Kondo effect in the electrical conductance of strongly correlated quantum dots are well understood both experimentally and theoretically, while those in the thermopower have been the subject of recent interest. Here, we extend theoretical work [T. A. Costi, Phys. Rev. B {\bf 100}, 161106(R) (2019)] on the field-dependent thermopower of such systems, and carry out calculations in order to address a recent experiment on the field dependent thermoelectric response of Kondo-correlated quantum dots [A. Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018)]. In addition to the sign changes in the thermopower at temperatures $T_1(B)$ and $T_2(B)$ (present also for $B=0$) in the Kondo regime, an additional sign change was found [T. A. Costi, Phys. Rev. B {\bf 100}, 161106(R) (2019)] at a temperature $T_0(B)<T_1(B)<T_2(B)$ for fields exceeding a gate-voltage dependent value $B_0$, where $B_0$ is comparable to, but larger, than the field $B_c$ at which the Kondo resonance splits. We describe the evolution of the Kondo-induced sign changes in the thermopower at temperatures $T_0(B),T_1(B)$ and $T_2(B)$ with magnetic field and gate voltage from the Kondo regime to the mixed valence and empty orbital regimes. By carrying out detailed NRG calculations for the above quantities we address the recent experiment by A. Svilans {\em et al.,} Phys. Rev. Lett. {\bf 121}, 206801 (2018), which measures the field-dependent thermoelectric response of InAs quantum dots exhibiting the Kondo effect, finding good agreement for the overall trends in the measured field- and temperature-dependent thermoelectric response as a function of gate voltage.

Quasiperiodicity and Valence Fluctuation in the Spin-1/2 Falicov–Kimball Model

We study the spin-1/2 Falicov-Kimball model with conduction and localized $f$ electrons on the Penrose lattice using the real-space dynamical mean-field theory. By changing the $f$ electron level, the $f$ electron density at each site changes continuously, in contrast to periodic systems with first-order valence transitions. In the intermediate valence regime, the local $f$ electron number strongly depends on a wider range of the Penrose structure surrounding its lattice site, in spite of the local interaction between the conduction and $f$ electrons. The temperature dependence of the magnetic response is also discussed.

Green's function coupled cluster formulations utilizing extended inner excitations.

In this paper, we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be categorized as the GFCC-i(n, m) method, where the excitation level of the inner auxiliary operators (m) used to describe the ionization potential and electron affinity effects in the N - 1 and N + 1 particle spaces is higher than the excitation level (n) used to correlate the ground-state coupled cluster wave function for the N-electron system. Furthermore, we reveal the so-called "n + 1" rule in this category [or the GFCC-i(n, n + 1) method], which states that in order to maintain size-extensivity of the Green's function matrix elements, the excitation level of inner auxiliary operators X p (ω) and Y q (ω) cannot exceed n + 1. We also discuss the role of the moments of coupled cluster equations that in a natural way assures these properties. Our implementation in the present study is focused on the first approximation in this GFCC category, i.e., the GFCC-i(2,3) method. As our first practice, we use the GFCC-i(2,3) method to compute the spectral functions for the N2 and CO molecules in the inner and outer valence regimes. In comparison with the Green's function coupled cluster singles, doubles results, the computed spectral functions from the GFCC-i(2,3) method exhibit better agreement with the experimental results and other theoretical results, particularly in terms of providing higher resolution of satellite peaks and more accurate relative positions of these satellite peaks with respect to the main peak positions.

Green's Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems.

In this paper, we present an efficient implementation for the analytical energy-dependent Green's function coupled-cluster with singles and doubles (GFCCSD) approach with our first practice being computing spectral functions of realistic molecular systems. Because of its algebraic structure, the presented method is highly scalable and is capable of computing spectral function for a given molecular system in any energy region. Several typical examples have been given to demonstrate its capability of computing spectral functions not only in the valence band but also in the core-level energy region. Satellite peaks have been observed in the inner valence band and core-level energy region where a many-body effect becomes significant and the single particle picture of ionization often breaks down. The accuracy test has been carried out by extensively comparing the computed spectral functions by our GFCCSD method with experimental photoelectron spectra as well as the theoretical ionization potentials obtained from other methods. It turns out the GFCCSD method is able to provide a qualitative or semiquantitative level of description of ionization processes in both the core and valence regimes. To significantly improve the GFCCSD results for the main ionic states, a larger basis set can usually be employed, whereas the improvement of the GFCCSD results for the satellite states needs higher-order many-body terms to be included in the GFCC implementation.

Transient dynamics of a quantum-dot: From Kondo regime to mixed valence and to empty orbital regimes.

Based on the hierarchical equations of motion approach, we study the time-dependent transport properties of a strongly correlated quantum dot system in the Kondo regime (KR), mixed valence regime (MVR), and empty orbital regime (EOR). We find that the transient current in KR shows the strongest nonlinear response and the most distinct oscillation behaviors. Both behaviors become weaker in MVR and diminish in EOR. To understand the physical insight, we examine also the corresponding dot occupancies and the spectral functions, with their dependence on the Coulomb interaction, temperature, and applied step bias voltage. The above nonlinear and oscillation behaviors could be understood as the interplay between dynamical Kondo resonance and single electron resonant-tunneling.

Matching DMFT calculations with photoemission spectra of heavy fermion insulators: universal properties of the near-gap spectra of SmB6

Paramagnetic heavy fermion insulators consist of fully occupied quasiparticle bands inherent to Fermi liquid theory. The gap emergence below a characteristic temperature is the ultimate sign of coherence for a many-body system, which in addition can induce a non-trivial band topology. Here, we demonstrate a simple and efficient method to compare a model study and an experimental result for heavy fermion insulators. The temperature dependence of the gap formation in both local moment and mixed valence regimes is captured within the dynamical mean field (DMFT) approximation to the periodic Anderson model (PAM). Using the topological coherence temperature as the scaling factor and choosing the input parameter set within the mixed valence regime, we can unambiguously link the theoretical energy scales to the experimental ones. As a particularly important result, we find improved consistency between the scaled DMFT density of states and the photoemission near-gap spectra of samarium hexaboride (SmB6).

Comparison of the structure function F2 as measured by charged lepton and neutrino scattering from iron targets

A comparison study of world data for the structure function F2 for Iron, as measured by both charged lepton and neutrino scattering experiments, is presented. Consistency of results for both charged lepton and neutrino scattering is observed for the full global data set in the valence regime. Consistency is also observed at low x for the various neutrino data sets, as well as for the charged lepton data sets, independently. However, data from the two probes exhibit differences on the order of 15% in the shadowing/anti-shadowing transition region where the Bjorken scaling variable x is < 0.15. This observation is indicative that neutrino probes of nucleon structure might be sensitive to different nuclear effects than charged lepton probes. Details and results of the data comparison are here presented.