D. L. Abernathy

Oak Ridge National Laboratory, Oak Ridge, Florida, United States

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Publications (132)426.12 Total impact

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    ABSTRACT: The crystallographic and physical properties of polycrystalline and single crystal samples of BaCo2As2 and K-doped Ba{1-x}K{x}Co2As2 (x = 0.06, 0.22) are investigated by x-ray and neutron powder diffraction, magnetic susceptibility chi, magnetization, heat capacity Cp, {75}As NMR and electrical resistivity rho measurements versus temperature T. The crystals were grown using both Sn flux and CoAs self-flux, where the Sn-grown crystals contain 1.6-2.0 mol% Sn. All samples crystallize in the tetragonal ThCr2Si2-type structure (space group I4/mmm). For BaCo2As2, powder neutron diffraction data show that the c-axis lattice parameter exhibits anomalous negative thermal expansion from 10 to 300 K, whereas the a-axis lattice parameter and the unit cell volume show normal positive thermal expansion over this T range. No transitions in BaCo2As2 were found in this T range from any of the measurements. Below 40-50 K, we find rho ~ T^2 indicating a Fermi liquid ground state. A large density of states at the Fermi energy D(EF) ~ 18 states/(eV f.u.) for both spin directions is found from low-T Cp(T) measurements, whereas the band structure calculations give D(EF) = 8.23 states/(eV f.u.). The {75}As NMR shift data versus T have the same T dependence as the chi(T) data, demonstrating that the derived chi(T) data are intrinsic. The observed {75}As nuclear spin dynamics are consistent with the presence of ferromagnetic and/or stripe-type antiferromagnetic spin fluctuations. The crystals of Ba{0.78}K{0.22}Co2As2 were grown in Sn flux and show properties very similar to those of undoped BaCo2As2. On the other hand, the crystals from two batches of Ba{0.94}K{0.06}Co2As2 grown in CoAs self-flux show evidence of weak ferromagnetism at T < 10 K with small ordered moments at 1.8 K of 0.007 and 0.03 muB per formula unit, respectively.
    06/2014;
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    ABSTRACT: We use neutron scattering to study the spin excitations associated with the stripe antiferromagnetic order in semiconducting K_{0.85}Fe_{1.54}Se_{2} (T_{N}=280 K). We show that the spin-wave spectra can be accurately described by an effective Heisenberg Hamiltonian with highly anisotropic inplane couplings at T=5 K. At high temperature (T=300 K) above T_{N}, short-range magnetic correlation with anisotropic correlation lengths are observed. Our results suggest that, despite the dramatic difference in the Fermi surface topology, the inplane anisotropic magnetic couplings are a fundamental property of the iron-based compounds; this implies that their antiferromagnetism may originate from local strong correlation effects rather than weak coupling Fermi surface nesting.
    Physical Review Letters 05/2014; 112(17):177002. · 7.73 Impact Factor
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    ABSTRACT: Recently an extended series of equally spaced vibrational modes was observed in uranium nitride (UN) by performing neutron spectroscopy measurements using the ARCS and SEQUOIA time-of-flight chopper spectrometers [A. A. Aczel et al., Nat. Commun. 3, 1124 (2012), 10.1038/ncomms2117]. These modes are well described by three-dimensional isotropic quantum harmonic oscillator (QHO) behavior of the nitrogen atoms, but there are additional contributions to the scattering that complicate the measured response. In an effort to better characterize the observed neutron scattering spectrum of UN, we have performed Monte Carlo ray tracing simulations of the ARCS and SEQUOIA experiments with various sample kernels, accounting for nitrogen QHO scattering, contributions that arise from the acoustic portion of the partial phonon density of states, and multiple scattering. These simulations demonstrate that the U and N motions can be treated independently, and show that multiple scattering contributes an approximate Q-independent background to the spectrum at the oscillator mode positions. Temperature-dependent studies of the lowest few oscillator modes have also been made with SEQUOIA, and our simulations indicate that the T dependence of the scattering from these modes is strongly influenced by the uranium lattice.
    03/2014; 89(14).
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    ABSTRACT: The superconductivity in the cuprates might be mediated by fluctuations of a distinct order parameter, such as antiferromagnetism [1], q=0 order [2] or charge-spin stripes [3].The two most salient and purportedly universal features of the antiferromagnetic (AF) excitation spectrum are the resonance mode, a property of the superconducting (SC) state[4-6], and the X-shaped hourglass response, whose downward dispersion has been associated with either stripe correlations[3,4] or the resonance[5,6]. Here we use neutron scattering on HgBa$_2$CuO$_{4+{\delta}}$ (Hg1201; moderately doped, transition temperature T$_c = 71$ K), which exhibits a simple tetragonal structure and the highest optimal T$_c$ of all single-CuO2-layer cuprates[7], to uncover a gapped Y-shaped spectrum in both the SC and the normal state. The response lacks an incommensurate downward dispersion and a sharp resonance mode, thus obviating the conventional wisdom concerning magnetism in the cuprates. Instead, the spectrum is reminiscent of the normal-state response of double-layer YBa$_2$Cu$_3$O${_6+y}$ (YBCO)[8,9] and constitutes a distinct signature of the pseudogap state. We demonstrate for both Hg1201 and YBCO (moderately-doped, T$_c = 61$ K) that substantial AF fluctuations first appear along with q = 0 magnetism below the pseudogap temperature. This points to the distinct possibility that the appearance of q=0 magnetism is aided by commensurate AF fluctuations, setting the stage for charge-density-wave order[10-12] and superconductivity at lower temperature.
    02/2014;
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    ABSTRACT: Inelastic neutron scattering measurements on silver oxide (Ag$_2$O) with the cuprite structure were performed at temperatures from 40 to 400\,K, and Fourier transform far-infrared spectra were measured from 100 to 300\,K. The measured phonon densities of states and the infrared spectra showed unusually large energy shifts with temperature, and large linewidth broadenings. First principles molecular dynamics (MD) calculations were performed at various temperatures, successfully accounting for the negative thermal expansion (NTE) and local dynamics. Using the Fourier-transformed velocity autocorrelation method, the MD calculations reproduced the large anharmonic effects of Ag$_2$O, and were in excellent agreement with the neutron scattering data. The quasiharmonic approximation (QHA) was less successful in accounting for much of the phonon behavior. The QHA could account for some of the NTE below 250 K, although not at higher temperatures. Strong anharmonic effects were found for both phonons and for the NTE. The lifetime broadenings of Ag$_2$O were explained by anharmonic perturbation theory, which showed rich interactions between the Ag-dominated modes and the O-dominated modes in both up- and down-conversion processes.
    Physical Review B 02/2014; 89:054306. · 3.66 Impact Factor
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    ABSTRACT: The ferropnictide superconductors exhibit a sensitive interplay between the lattice and magnetic degrees of freedom, including a number of phonon modes that are much softer than predicted by nonmagnetic calculations using density functional theory (DFT). However, it is not known what effect, if any, the long-range magnetic order has on phonon frequencies above 23 meV, where several phonon branches are very closely spaced in energy and it is challenging to isolate them from each other. We measured these phonons using inelastic time-of-flight neutron scattering in ~40 Brillouin zones, and developed a technique to determine their frequencies. We find this method capable of determining phonon energies to ~0.1 meV accuracy, and that the DFT calculations using the experimental structure yield qualitatively correct energies and eigenvectors. We do not find any effect of the magnetic transition on these phonons.
    02/2014; 89(6).
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    ABSTRACT: Inelastic neutron scattering at low temperatures T≤30 K from a powder of LiZn_{2}Mo_{3}O_{8} demonstrates this triangular-lattice antiferromagnet hosts collective magnetic excitations from spin-1/2 Mo_{3}O_{13} molecules. Apparently gapless (Δ<0.2 meV) and extending at least up to 2.5 meV, the low-energy magnetic scattering cross section is surprisingly broad in momentum space and involves one-third of the spins present above 100 K. The data are compatible with the presence of valence bonds involving nearest-neighbor and next-nearest-neighbor spins forming a disordered or dynamic state.
    Physical Review Letters 01/2014; 112(2):027202. · 7.73 Impact Factor
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    ABSTRACT: Phonon density of states (PDOS) measurements have been performed on polycrystalline UO2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of temperature and anharmonicity on the vibrational spectra. Time-of-flight PDOS measurements include anharmonic linewidth broadening inherently and the factor of ~7 enhancement of the oxygen spectrum relative to the uranium component by the neutron weighting increases sensitivity to the oxygen-dominated optical phonon modes. The measurements are further used to benchmark ab initio PDOS simulations performed on this strongly correlated Mott-insulator. The first-principles simulations of quasi-harmonic PDOS spectra were neutron-weighted and anharmonicity was introduced in an approximate way by convolution with wavevector-weighted averages over our previously measured phonon linewidths for UO2 that are presented in numerical form. Comparisons between the PDOS measurements and the simulations showed reasonable agreement overall, but they also revealed important areas of disagreement for both high and low temperatures. The discrepancies stem largely from an ~10 meV compression in the overall bandwidth (energy range) of the oxygen-dominated optical phonons in the simulations. A similar linewidth-convoluted comparison performed with the PDOS spectrum of Dolling et al. obtained by shell-model fitting to their historical phonon dispersion measurements shows excellent agreement with the time-of-flight PDOS measurements reported here. In contrast, we show by comparisons of spectra in linewidth-convoluted form that substantial discrepancies exist between Dolling's PDOS spectrum and recent first-principles simulations for UO2 in the literature. These results demonstrate PDOS measurements to be stringent tests for ab inito simulations of phonon physics in UO2.
    01/2014; 89(11).
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    ABSTRACT: We have engineered and installed a radial collimator for use in the scattered beam of a neutron time-of-flight spectrometer at a spallation neutron source. The radial collimator may be used with both thermal and epithermal neutrons, reducing the detected scattering intensity due to material outside of the sample region substantially. The collimator is located inside of the sample chamber of the instrument, which routinely cycles between atmospheric conditions and cryogenic vacuum. The oscillation and support mechanism of the collimator allow it to be removed from use without breaking vacuum. We describe here the design and characterization of this radial collimator.
    Review of Scientific Instruments 01/2014; 85(8):085101-085101-9. · 1.60 Impact Factor
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    ABSTRACT: Relaxor ferroelectrics exemplify a class of functional materials where interplay between disorder and phase instability results in inhomogeneous nanoregions. Although known for about 30 years, there is no definitive explanation for polar nanoregions (PNRs). Here we show that ferroelectric phonon localization drives PNRs in relaxor ferroelectric PMN-30%PT using neutron scattering. At the frequency of a preexisting resonance mode, nanoregions of standing ferroelectric phonons develop with a coherence length equal to one wavelength and the PNR size. Anderson localization of ferroelectric phonons by resonance modes explains our observations and, with nonlinear slowing, the PNRs and relaxor properties. Phonon localization at additional resonances near the zone edges explains competing antiferroelectric distortions known to occur at the zone edges. Our results indicate the size and shape of PNRs that are not dictated by complex structural details, as commonly assumed, but by phonon resonance wave vectors. This discovery could guide the design of next generation relaxor ferroelectrics.
    Nature Communications 01/2014; 5:3683. · 10.02 Impact Factor
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    ABSTRACT: The insulator-to-metal transition continues to be a challenging subject, especially when electronic correlations are strong. In layered compounds, such as La2-xSrxNiO4 and La2-xBaxCuO4, the doped charge carriers can segregate into periodically spaced charge stripes separating narrow domains of antiferromagnetic order. Although there have been theoretical proposals of dynamically fluctuating stripes, direct spectroscopic evidence of charge-stripe fluctuations has been lacking. Here we report the detection of critical lattice fluctuations, driven by charge-stripe correlations, in La2-xSrxNiO4 using inelastic neutron scattering. This scattering is detected at large momentum transfers where the magnetic form factor suppresses the spin fluctuation signal. The lattice fluctuations associated with the dynamic charge stripes are narrow in q and broad in energy. They are strongest near the charge-stripe melting temperature. Our results open the way towards the quantitative theory of dynamic stripes and for directly detecting dynamical charge stripes in other strongly correlated systems, including high-temperature superconductors such as La2-xSrxCuO4.
    Nature Communications 01/2014; 5:3467. · 10.02 Impact Factor
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    ABSTRACT: The Spallation Neutron Source at Oak Ridge National Laboratory now hosts four direct geometry time-of-flight chopper spectrometers. These instruments cover a range of wave-vector and energy transfer space with varying degrees of neutron flux and resolution. The regions of reciprocal and energy space available to measure at these instruments are not exclusive and overlap significantly. We present a direct comparison of the capabilities of this instrumentation, conducted by data mining the instrument usage histories, and specific scanning regimes. In addition, one of the common science missions for these instruments is the study of magnetic excitations in condensed matter systems. We have measured the powder averaged spin wave spectra in one particular sample using each of these instruments, and use these data in our comparisons.
    Review of Scientific Instruments 01/2014; 85(4):045113-045113-13. · 1.60 Impact Factor
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    ABSTRACT: The relationship between antiferromagnetic spin fluctuations and superconductivity has become a central topic of research in studies of superconductivity in the iron pnictides. We present unambiguous evidence of the absence of magnetic fluctuations in the nonsuperconducting collapsed tetragonal phase of CaFe_{2}As_{2} via inelastic neutron scattering time-of-flight data, which is consistent with the view that spin fluctuations are a necessary ingredient for unconventional superconductivity in the iron pnictides. We demonstrate that the collapsed tetragonal phase of CaFe_{2}As_{2} is nonmagnetic, and discuss this result in light of recent reports of high-temperature superconductivity in the collapsed tetragonal phase of closely related compounds.
    Physical Review Letters 11/2013; 111(22):227002. · 7.73 Impact Factor
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    ABSTRACT: Materials with very low thermal conductivity are of great interest for both thermoelectric and optical phase-change applications. Synthetic nanostructuring is most promising for suppressing thermal conductivity arising from scattering phonons, but challenges remain in producing bulk samples. In crystalline AgSbTe2, we show that a spontaneously forming nanostructure leads to a suppression of thermal conductivity to a glass-like level. Our mapping of the phonon mean-free-paths provides a novel bottom-up microscopic account of thermal conductivity and also reveals intrinsic anisotropies associated with the nanostructure. Ground-state degeneracy in AgSbTe2 leads to the natural formation of nanoscale domains with different orderings on the cation sublattice, and correlated atomic displacements, which efficiently scatter phonons. This mechanism is general and suggests a new avenue for the nanoscale engineering of materials to achieve low thermal conductivities for efficient thermoelectric converters and phase-change memory devices.
    The Journal of the Acoustical Society of America 11/2013; 134(5):4100. · 1.65 Impact Factor
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    ABSTRACT: The relationship between antiferromagnetic spin fluctuations and superconductivity has become a central topic of research in studies of superconductivity in the iron pnictides. We present unambiguous evidence of the absence of magnetic fluctuations in the non-superconducting collapsed tetragonal phase of CaFe2As2 via inelastic neutron scattering time-of-flight data, which is consistent with the view that spin fluctuations are a necessary ingredient for unconventional superconductivity in the iron pnictides. We demonstrate that the collapsed tetragonal phase of CaFe2As2 is non-magnetic, and discuss this result in light of recent reports of high-temperature superconductivity in the collapsed tetragonal phase of closely related compounds.
    10/2013;
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    ABSTRACT: Inelastic neutron scattering measurements of paramagnetic SrCo_{2}As_{2} at T=5 K reveal antiferromagnetic (AFM) spin fluctuations that are peaked at a wave vector of Q_{AFM}=(1/2,1/2,1) and possess a large energy scale. These stripe spin fluctuations are similar to those found in AFe_{2}As_{2} compounds, where spin-density wave AFM is driven by Fermi surface nesting between electron and hole pockets separated by Q_{AFM}. SrCo_{2}As_{2} has a more complex Fermi surface and band-structure calculations indicate a potential instability toward either a ferromagnetic or stripe AFM ground state. The results suggest that stripe AFM magnetism is a general feature of both iron and cobalt-based arsenides and the search for spin fluctuation-induced unconventional superconductivity should be expanded to include cobalt-based compounds.
    Physical Review Letters 10/2013; 111(15):157001. · 7.73 Impact Factor
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    ABSTRACT: The insulator-to-metal transition continues to be a challenging subject, especially in transition metal oxides, where electronic correlations are strong. In layered compounds, such as La2-xSrxNiO4 and La2-xBaxCuO4, it is established that the introduction of charge carriers into the correlated insulating metal-oxide planes can lead to an intermediate phase in which these carriers segregate into periodically-spaced charge stripes that separate narrow domains of antiferromagnetic order. Although there have been theoretical proposals of dynamically fluctuating stripe phases, direct spectroscopic evidence of charge-stripe fluctuations has been lacking. Here we report the detection of fluctuations of the charge-stripe modulation in La2-xSrxNiO4 by inelastic neutron scattering where the coupling is through low-energy atomic vibrations mixed with the charge fluctuations. This scattering occurs at very large wave vectors where scattering from spin fluctuations is suppressed by the magnetic form factor. The dynamic charge stripes have a steep dispersion and are strongest near the charge stripe melting temperature. Our results open the way towards the quantitative theory of dynamic stripes and provide a roadmap for directly detecting dynamical charge stripes in other strongly-correlated systems, including high-temperature superconductors such as La2-xSrxCuO4.
    09/2013;
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    ABSTRACT: Materials with very low thermal conductivity are of great interest for both thermoelectric and optical phase-change applications. Synthetic nanostructuring is most promising for suppressing thermal conductivity through phonon scattering, but challenges remain in producing bulk samples. In crystalline AgSbTe2 we show that a spontaneously forming nanostructure leads to a suppression of thermal conductivity to a glass-like level. Our mapping of the phonon mean free paths provides a novel bottom-up microscopic account of thermal conductivity and also reveals intrinsic anisotropies associated with the nanostructure. Ground-state degeneracy in AgSbTe2 leads to the natural formation of nanoscale domains with different orderings on the cation sublattice, and correlated atomic displacements, which efficiently scatter phonons. This mechanism is general and suggests a new avenue for the nanoscale engineering of materials to achieve low thermal conductivities for efficient thermoelectric converters and phase-change memory devices.
    Nature Nanotechnology 06/2013; · 31.17 Impact Factor
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    ABSTRACT: The effects of temperature and pressure on phonons in B20 compounds FeSi1−xAlx were measured using inelastic neutron scattering and nuclear-resonant inelastic x-ray scattering. The effect of hole doping through Al substitution is compared to results of alloying with Co (electron doping) in Fe1−xCoxSi. While the temperature dependence of phonons in FeSi is highly anomalous, doping with either type of carriers leads to a recovery of the normal quasiharmonic behavior. Density functional theory (DFT) computations of the electronic band structure and phonons were performed. The anomaly in the temperature dependence of the phonons in undoped FeSi was related to the narrow band gap, and its sensitivity to the effect of thermal disordering by phonons. On the other hand, the pressure dependence of phonons at room temperature in undoped FeSi follows the quasiharmonic behavior and is well reproduced by the DFT calculations.
    Physical review. B, Condensed matter 05/2013; 87(18). · 3.77 Impact Factor
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    ABSTRACT: The Fe1+yTe1-xSex series of materials is one of the prototype families of Fe-based superconductors. To provide further insight into these materials we present systematic inelastic neutron scattering measurements of the low energy spin excitations for x=0.27, 0.36, 0.40, 0.49. These measurements show an evolution of incommensurate spin excitations towards the (1/2 1/2 0) wave vector with doping. Concentrations (x=0.40 and 0.49) which exhibit the most robust superconducting properties have spin excitations closest to (1/2 1/2 0) and also exhibit a strong spin resonance in the spin excitation spectrum below Tc. The resonance signal appears to be closer to (1/2 1/2 0) than the underlying spin excitations. We discuss the possible relationship between superconductivity and spin excitations at the (1/2 1/2 0) wave vector and the role that interstitial Fe may play.
    Physical review. B, Condensed matter 05/2013; 87(22). · 3.77 Impact Factor

Publication Stats

1k Citations
426.12 Total Impact Points

Institutions

  • 2005–2014
    • Oak Ridge National Laboratory
      • • Quantum Condensed Matter Division
      • • Neutron Scattering Science Division
      • • Materials Science and Technology Division
      Oak Ridge, Florida, United States
  • 2013
    • Iowa State University
      • Department of Physics and Astronomy
      Ames, Iowa, United States
  • 2012
    • Karlsruhe Institute of Technology
      • Institute for Solid-State Physics
      Carlsruhe, Baden-Württemberg, Germany
  • 2011
    • Chinese Academy of Sciences
      • Institute of Physics
      Beijing, Beijing Shi, China
    • The University of Tennessee Medical Center at Knoxville
      Knoxville, Tennessee, United States
    • University of Tennessee
      • Department of Physics & Astronomy
      Knoxville, TN, United States
    • California Institute of Technology
      • Division of Engineering and Applied Science
      Pasadena, California, United States
  • 1995–2007
    • European Synchrotron Radiation Facility
      • Division of Experiments
      Grenoble, Rhône-Alpes, France
  • 1997
    • University of Amsterdam
      Amsterdamo, North Holland, Netherlands
  • 1993
    • Massachusetts Institute of Technology
      • Department of Physics
      Cambridge, MA, United States