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DOE OSTI2013

Doping dependence of correlation effects in K{sub 1−x}Fe{sub 2−y}Se{sub 2} superconductors: LDA’ + DMFT investigation

We present a detailed LDA’ + DMFT investigation of the doping dependence of correlation effects in the novel K{sub 1−x}Fe{sub 2−y}Se{sub 2} superconductor. Calculations are performed at four different hole doping levels, starting from a hypothetical stoichiometric composition with the total number of electrons equal to 29 per unit cell through 28 and 27.2 electrons toward the case of 26.52, which corresponds to the chemical composition K{sub 0.76}Fe{sub 1.72}Se{sub 2} studied in recent ARPES experiments. In the general case, the increase in hole doping leads to quasiparticle bands in a wide energy window ±2 eV around the Fermi level becoming more broadened by lifetime effects, while correlation-induced compression of Fe-3d LDA’ bandwidths stays almost the same, of the order of 1.3 for all hole concentrations. However, close to the Fermi level, the situation is more complicated. In the energy interval from −1.0 eV to 0.4 eV, the bare Fe-3d LDA’ bands are compressed by significantly larger renormalization factors up to 5 with increased hole doping, while the value of Coulomb interaction remains the same. This fact manifests the increase in correlation effects with hole doping in the K{sub 1−x}Fe{sub 2−y}Se{sub 2} system. Moreover, in contrast to typical pnictides, K{sub 1−x}Fe{sub 2−y}Se{sub 2} does not have well-defined quasiparticle bands on the Fermi levels, but has a “pseudogap”-like dark region instead. We also find that with the growth of hole doping, Fe-3d orbitals of various symmetries are affected by correlations differently in different parts of the Brillouin zone. To illustrate this, we determine the quasiparticle mass renormalization factors and energy shifts that transform the bare Fe-3d LDA’ bands of various symmetries into LDA’ + DMFT quasiparticle bands. These renormalization factors effectively mimic more complicated energy-dependent self-energy effects and can be used to analyze the available ARPES data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Microscopic origins of hydrodynamic transport in the type-II Weyl semimetal WP 2

A microscopic understanding of hydrodynamic transport in Dirac and Weyl semimetals has remained elusive in theoretical descriptions and experimental measurements. We investigate the structure and microscopic properties of transport in WP 2 , a type-II Weyl semimetal exhibiting hydrodynamic transport. Here, we characterize the nature of the microscopic properties of WP 2 as a function of temperature through ab initio calculations of the relevant scattering processes, including electron-phonon and electron-electron lifetimes, and provide equivalent calculations for copper as a point of reference. Additionally, we present an approach to calculate phonon drag, a mechanism invoked in recent experiments, through predictions of a phonon-mediated electron-electron lifetime. We show that the resistivity is very well described by the electron-phonon interaction alone, indicating WP 2 exhibits conventional metallic electrical behavior in which strong electron-electron correlations do not play a significant role. After establishing the zone-averaged behavior of the calculated lifetimes, we further investigate specific features of the spatial distribution of the electron-phonon lifetime across the Fermi surfaces of WP 2 to study possible scattering channels involved in hydrodynamic transport and quantify the degree of lifetime anisotropy in electron and hole pockets. This description of microscopic dynamics in WP 2 prompts additional investigation of specific scattering channels and indicates the importance of phonon interactions in understanding connections between transport in hydrodynamic materials and strongly correlated systems including unconventional metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe

The interaction between strong correlation and Berry curvature is an open territory of in the field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo lattice ferromagnet USbTe which is dominated by intrinsic Berry curvature at low temperatures. However, the Berry curvature induced anomalous Hall effect does not follow the scaling relation derived from Fermi liquid theory. The onset of the Berry curvature contribution coincides with the Kondo coherent temperature. Combined with ARPES measurement and DMFT calculations, this strongly indicates that Berry curvature is hosted by the flat bands induced by Kondo hybridization at the Fermi level. Our results demonstrate that the Kondo coherence of the flat bands has a dramatic influence on the low temperature physical properties associated with the Berry curvature, calling for new theories of scaling relations of anomalous Hall effect to account for the interaction between strong correlation and Berry curvature.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Phonon anomalies and superconductivity in the Heusler compound YPd₂Sn

We have studied the structural and electronic properties of YPd₂Sn in the Heusler structure using a generalized gradient approximation of the density functional theory and the ab initio pseudopotential method. The electronic results indicate that the density of states at the Fermi level is primarily derived from Pd d states, which hybridize with Y d and Sn p states. Using our structural and electronic results, phonons and electron-phonon interactions have been studied by employing a linear response approach based on the density functional theory. Phonon anomalies have been observed for transverse acoustic branches along the [110] direction. This anomalous dispersion is merely a consequence of the strong coupling. By integrating the Eliashberg spectral function, the average electron-phonon coupling parameter is found to be λ=0.99. Using this value, the superconducting critical temperature is calculated to be 4.12 K, in good accordance with the recent experimental value of 4.7 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Effect of Dispersion on Surface Interactions of Cobalt(II) Octaethylporphyrin Monolayer on Au(111) and HOPG(0001) Substrates: a Comparative First Principles Study

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff–Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin–substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2023

Superallowed decays within and beyond the standard model

This note reviews the role of superallowed transitions in determining the strength of the weak interaction among the lightest quarks and in searching for new physics beyond the standard electroweak model. The two sets of superallowed decays in nuclei considered here are pure Fermi and mirror transitions. The first have been scrutinized for more than 50 years. Here, the most relevant results are presented and the role of the nucleus-dependent radiative correction and nucleus-independent inner radiative correction are reviewed. In this context, the systematic study of mirror transitions started about 15 years ago. Despite the significant progress made since then, the data is still limited by experimental uncertainties. Combining the results from all superallowed transitions, which are fully consistent, provides a test of unitarity of the first row of the Cabibbo-Kobayashi-Maskawa matrix, which displays a 2σ tension with the standard model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Photon emission in neutral current interactions with nucleons and nuclei

We report on our study of photon emission induced by E{sub ν} ∼ 1 GeV (anti)neutrino neutral current interactions with nucleons and nuclei. This process is an important background for ν{sub e} appearance oscillation experiments. At the relevant energies, the reaction is dominated by the excitation of the Δ(1232) resonance but there are also non-resonant contributions that, close to threshold, are fully determined by the effective chiral Lagrangian of strong interactions. We have obtained differential and integrated cross section for the (anti)neutrino-nucleon scattering and compare them with previous results. Furthermore, we have extended the model to nuclear targets taking into account Fermi motion, Pauli blocking and the in-medium modifications of the Δ properties. This study is important in order to reduce systematic effects in neutrino oscillation experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Composite Fermi Liquid at Zero Magnetic Field in Twisted MoTe 2

Here, the pursuit of exotic phases of matter outside of the extreme conditions of a quantizing magnetic field is a long-standing quest of solid state physics. Recent experiments have observed spontaneous valley polarization and fractional Chern insulators in zero magnetic field in twisted bilayers of MoTe 2 , at partial filling of the topological valence band (ν =-2/3 and -3/5). We study the topological valence band at half filling, using exact diagonalization and density matrix renormalization group calculations. We discover a composite Fermi liquid (CFL) phase even at zero magnetic field that covers a large portion of the phase diagram near twist angle ~3.6°. The CFL is a non-Fermi liquid phase with metallic behavior despite the absence of Landau quasiparticles. We discuss experimental implications including the competition between the CFL and a Fermi liquid, which can be tuned with a displacement field. The topological valence band has excellent quantum geometry over a wide range of twist angles and a small bandwidth that is, remarkably, reduced by interactions. These key properties stabilize the exotic zero field quantum Hall phases. Finally, we present an optical signature involving “extinguished” optical responses that detects Chern bands with ideal quantum geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Critical temperature of metallic hydrogen sulfide at 225-GPa pressure

The Eliashberg theory generalized for electron—phonon systems with a nonconstant density of electron states and with allowance made for the frequency behavior of the electron mass and chemical potential renormalizations is used to study T{sub c} in the SH{sub 3} phase of hydrogen sulfide under pressure. The phonon contribution to the anomalous electron Green’s function is considered. The pairing within the total width of the electron band and not only in a narrow layer near the Fermi surface is taken into account. The frequency and temperature dependences of the complex mass renormalization ReZ(ω), the density of states N(ε) renormalized by the electron—phonon interactions, and the electron—phonon spectral function obtained computationally are used to calculate the anomalous electron Green’s function. A generalized Eliashberg equation with a variable density of electron states has been solved. The frequency dependence of the real and imaginary parts of the order parameter in the SH{sub 3} phase has been obtained. The value of T{sub c} ≈ 177 K in the SH{sub 3} phase of hydrogen sulfide at pressure P = 225 GPa has been determined by solving the system of Eliashberg equations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Site-selective correlations in interacting flat-band quasicrystals

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the noninteracting density of states of several of them displays the typical signature of a flat band pinned at the Fermi level: a delta-function zero-energy peak. Here, we employ quantum Monte Carlo simulations to determine the effect of onsite repulsion on these quasicrystals. While global properties such as the antiferromagnetic structure factor and the specific heat behave similarly as in the case of periodic lattices undergoing a Mott transition, the behavior of the local density of states depends on the coordination number of the site. In particular, sites with the smallest coordination number, which give the dominant spectral-weight contribution to the zero-energy peak, are the ones most strongly impacted by the interaction. Besides establishing site-selective correlations in quasicrystals, our work also points to the importance of the real-space structure of flat bands in interacting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2011

Exchange interaction between magnetic adatoms on surfaces of noble metals

We present first-principles calculations of the exchange interactions between magnetic impurities deposited on (001), (110), and (111) surfaces of Cu and Au and analyze them, in particular, in the asymptotic regime. For the (110) and the (111) surfaces, we demonstrate that the interaction shows an oscillatory behavior as a function of the distance, R, of the impurities and that the amplitude of the oscillations decays as 1/R2. Furthermore, the frequency of the oscillations is closely related to the length of the Fermi vector of the surface states existing on these surfaces. Due to the asymmetry of the surface-states dispersion, the frequency of the oscillations becomes also asymmetric on the (110) surfaces, while on the Au(111) surface two distinct frequencies are found in the oscillations as a consequence of the Bychkov-Rashba splitting of the surface states. Remarkably, no long-range oscillations of the exchange interaction are observed for the (001) surfaces where the surface states are unoccupied. When burying the impurities beneath the surface layer, oscillations mediated by the bulk states become visible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Response to ''Comment on 'Interaction of two solitary waves in quantum electron-positron-ion plasma''' [Phys. Plasmas 18, 084701 (2011)]

According to the comments of Akbari-Moghanjoughi that the electron-positron-ion(e-p-i) plasmas parameters {sigma} representing the ratio of the positron to electron Fermi-temperature and p standing for the positron to electron number-density ratio are related by the equation of p {sigma}{sup 3/2}. Based on this conclusion, we have replaced the Figs. 1-6 (Ref. 1) in the present paper.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

Influence of valence electron concentration on Laves phases: Structures and phase stability of pseudo-binary MgZn 2-x Pd x

A series of pseudo-binary compounds MgZn 2-x Pd x (0.15 ≤ x ≤ 1.0) were synthesized and structurally characterized to understand the role of valence electron concentration (vec) on the prototype Laves phase MgZn 2 with Pd-substitution. Three distinctive phase regions were observed with respect to Pd content, all exhibiting fundamental Laves phase structures: 0.1 ≤ x ≤ 0.3 (MgNi 2 -type, h P24; MgZn 1.80 Pd 0.20(2) ), 0.4 ≤ x ≤ 0.6 (MgCu 2 -type, cF 24; MgZn 1.59 Pd 0.41(2) ), and 0.62 ≤ x ≤ 0.8 (MgZn 2 -type, hP 12: MgZn 1.37 Pd 0.63(2) ). Refinements from single-crystal X-ray diffraction indicated nearly statistical distributions of Pd and Zn atoms among the majority atom sites in these structures. Interestingly, the MgZn 2 -type structure re-emerges in MgZn 2–x Pd x at x ≈ 0.7 with the refined composition MgZn 1.37(2) Pd 0.63 and a c/a ratio of 1.59 compared to 1.64 for binary MgZn 2 . Electronic structure calculations on a model “MgZn 1.25 Pd 0.75 ” yielded a density of states (DOS) curve showing enhancement of a pseudogap at the Fermi level as a result of electronic stabilization due to the Pd addition. Moreover, integrated crystal orbital Hamilton population values show significant increases of orbital interactions for (Zn,Pd)–(Zn,Pd) atom pairs within the majority atom substructure, i.e., within the Kagomé nets as well as between a Kagomé net and an apical site, from binary MgZn 2 to the ternary “MgZn 1.25 Pd 0.75 ”. Multi-centered bonding is evident from electron localization function plots for “MgZn 1.25 Pd 0.75 ”, an outcome which is in accordance with analysis of other Laves phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Unusual flaring activity in the blazar PKS 1424-418 during 2008-2011

Context. Blazars are a subset of active galactic nuclei (AGN) with jets that are oriented along our line of sight. Variability and spectral energy distribution (SED) studies are crucial tools for understanding the physical processes responsible for observed AGN emission. Aims. We report peculiar behaviour in the bright γ-ray blazar PKS 1424-418 and use its strong variability to reveal information about the particle acceleration and interactions in the jet. Methods. Correlation analysis of the extensive optical coverage by the ATOM telescope and nearly continuous γ-ray coverage by the Fermi Large Area Telescope is combined with broadband, time-dependent modeling of the SED incorporating supplemental information from radio and X-ray observations of this blazar. Results. We analyse in detail four bright phases at optical-GeV energies. These flares of PKS 1424-418 show high correlation between these energy ranges, with the exception of one large optical flare that coincides with relatively low γ-ray activity. Although the optical/ γ-ray behaviour of PKS 1424-418 shows variety, the multiwavelength modeling indicates that these differences can largely be explained by changes in the flux and energy spectrum of the electrons in the jet that are radiating. We find that for all flares the SED is adequately represented by a leptonic model that includes inverse Compton emission from external radiation fields with similar parameters. Conclusions. Detailed studies of individual blazars like PKS 1424-418 during periods of enhanced activity in different wavebands are helping us identify underlying patterns in the physical parameters in this class of AGN.

Buson, S.↗

DOE OSTI2014

Supersymmetric analysis of the Dirac-Weyl operator within PT symmetry

Two-dimensional effective Hamiltonian for a massless Dirac electron interacting with a hyperbolic magnetic field is discussed within PT symmetry. Factorization method and polynomial procedures are used to solve Dirac equation for the constant Fermi velocity and the effective potential which is complex Scarf II potential. The more general effective Scarf II potential models are also obtained within pseudo-supersymmetry. Finally, an extension of Panella and Roy's work [Phys. Lett. A 376, 2580–2583 (2012)] to the both PT symmetric and real Scarf II partner potentials is given using the position dependent Fermi velocity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

SEARCHING FOR OVERIONIZED PLASMA IN THE GAMMA-RAY-EMITTING SUPERNOVA REMNANT G349.7+0.2

G349.7+0.2 is a supernova remnant (SNR) expanding in a dense medium of molecular clouds and interacting with clumps of molecular material emitting gamma-rays. We analyzed the gamma-ray data of the Large Area Telescope on board the Fermi Gamma-Ray Space Telescope and detected G349.7+0.2 in the energy range of 0.2–300 GeV with a significance of ∼13σ, showing no extended morphology. Modeling of the gamma-ray spectrum revealed that the GeV gamma-ray emission dominantly originates from the decay of neutral pions, where the protons follow a broken power-law distribution with a spectral break at ∼12 GeV. To search for features of radiative recombination continua in the eastern and western regions of the remnant, we analyzed the Suzaku data of G349.7+0.2 and found no evidence for overionized plasma. In this paper, we discuss possible scenarios to explain the hadronic gamma-ray emission in G349.7+0.2 and the mixed morphology nature of this SNR.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

LOWER BOUNDS ON INTERGALACTIC MAGNETIC FIELDS FROM SIMULTANEOUSLY OBSERVED GeV-TeV LIGHT CURVES OF THE BLAZAR Mrk 501

We derive lower bounds on intergalactic magnetic fields (IGMFs) from upper limits on the pair echo emission from the blazar Mrk 501, that is, delayed GeV emission from secondary e{sup -}e{sup +} pairs produced via interactions of primary TeV gamma rays with the cosmic infrared background. Utilizing only simultaneous GeV-TeV light curves observed by VERITAS, MAGIC, and the Fermi Large Area Telescope during a multiwavelength campaign in 2009 that included a TeV flare, bounds are deduced on the IGMF strength of B {approx}> 10{sup -20} G at the 90% confidence level for a field coherence length of 1 kpc. Since our analysis is based firmly on the observational data alone and is nearly free of assumptions concerning the primary TeV flux in unobserved periods or spectral bands, our evaluation of the pair echo flux is conservative and the evidence for a non-zero IGMF is more robust compared to previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Interfacial electron-phonon coupling and quantum confinement in ultrathin Yb films on graphite

Interfacial electron-phonon coupling in ultrathin films has attracted much interest recently. Here, by combining angle-resolved photoemission spectroscopy and scanning tunneling microscopy, we report quantized electronic states and strong interfacial electron-phonon coupling in ultrathin Yb films on graphite. We observed clear kinks in the energy-momentum dispersion of quantum well states, and the kink positions agree well with the energies of optical phonons of graphite. The extracted coupling strength λ is largest for the thinnest film with a preferred (“magic”) thickness of four monolayers and exhibits a strong band dependence, which can be qualitatively accounted for by a simple model. The interfacial electron-phonon coupling also gives rise to characteristic steplike structures in the $dI/dV$ spectra, implying dominant coupling with the phonons with zero in-plane momentum. A Lifshitz transition occurs at higher coverage, where quantum well states derived mainly from 5d electrons dominate near the Fermi level and possess large effective mass (up to ~ 19 m e ). Here our results highlight the potentially important role of interfacial electron-phonon interaction for ultrathin films and provide spectroscopic insight to understand this cross-interface fermion-boson interaction.

36 MATERIALS SCIENCE↗