Phonons in Nanocrystalline 57Fe

We measured the phonon density of states (DOS) of nanocrystalline Fe by resonant inelastic nuclear γ-ray scattering. The nanophase material shows large distortions in its phonon DOS. We attribute the high energy distortion to lifetime broadening. A damped harmonic oscillator model for the phonons provides a low quality factor, Qu, averaging about 5, but the longitudinal modes may have been broadened most. The nanocrystalline Fe also shows an enhancement in its phonon DOS at energies below 15 meV. The difference in vibrational entropy of the bulk and nanocrystalline Fe was small, owing to competing changes in the nanocrystalline phonon DOS at low and high energies

Diffuse Inelastic Neutron Scattering from Anharmonic Vibrations in Cuprite

Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy phonon modes. Classical MD simulations with a machine learning interatomic potential reproduced general features of the DII, especially with a Langevin thermostat. The DII originates from random phase shifts of vibrating O-atoms that have anharmonic interactions with neighboring Cu-atoms

Elastic and Raman scattering of 9.0 and 11.4 MeV photons from Au, Dy and In

Monoenergetic photons between 8.8 and 11.4 MeV were scattered elastically and in elastically (Raman) from natural targets of Au, Dy and In.15 new cross sections were measured. Evidence is presented for a slight deformation in the 197Au nucleus, generally believed to be spherical. It is predicted, on the basis of these measurements, that the Giant Dipole Resonance of Dy is very similar to that of 160Gd. A narrow isolated resonance at 9.0 MeV is observed in In.Comment: 31 pages, 11 figure

Optical Spectral Variability of the Very-High-Energy Gamma-Ray Blazar 1ES 1011+496

We present results of five years of optical (UBVRI) observations of the very-high-energy gamma-ray blazar 1ES 1011+496 at the MDM Observatory. We calibrated UBVRI magnitudes of five comparison stars in the field of the object. Most of our observations were done during moderately faint states of 1ES 1011+496 with R > 15.0. The light curves exhibit moderate, closely correlated variability in all optical wavebands on time scales of a few days. A cross-correlation analysis between optical bands does not show significant evidence for time lags. We find a positive correlation (Pearson's r = 0.57; probability of non-correlation P(>r) ~ 4e-8) between the R-band magnitude and the B - R color index, indicating a bluer-when-brighter trend. Snap-shot optical spectral energy distributions (SEDs) exhibit a peak within the optical regime, typically between the V and B bands. We find a strong (r = 0.78; probability of non-correlation P (>r) ~ 1e-15) positive correlation between the peak flux and the peak frequency, best fit by a relation $\nu F_{\nu}^{\rm pk} \propto \nu_{\rm pk}^k$ with k = 2.05 +/- 0.17. Such a correlation is consistent with the optical (synchrotron) variability of 1ES 1011+496 being primarily driven by changes in the magnetic field.Comment: Accepted for publication in ApJ. 16 pages, including 7 figure

Dark-field transmission electron microscopy and the Debye-Waller factor of graphene

Graphene's structure bears on both the material's electronic properties and fundamental questions about long range order in two-dimensional crystals. We present an analytic calculation of selected area electron diffraction from multi-layer graphene and compare it with data from samples prepared by chemical vapor deposition and mechanical exfoliation. A single layer scatters only 0.5% of the incident electrons, so this kinematical calculation can be considered reliable for five or fewer layers. Dark-field transmission electron micrographs of multi-layer graphene illustrate how knowledge of the diffraction peak intensities can be applied for rapid mapping of thickness, stacking, and grain boundaries. The diffraction peak intensities also depend on the mean-square displacement of atoms from their ideal lattice locations, which is parameterized by a Debye-Waller factor. We measure the Debye-Waller factor of a suspended monolayer of exfoliated graphene and find a result consistent with an estimate based on the Debye model. For laboratory-scale graphene samples, finite size effects are sufficient to stabilize the graphene lattice against melting, indicating that ripples in the third dimension are not necessary.Comment: 10 pages, 4 figure

Temperature dependence of phonons in FeGe_2

Inelastic neutron scattering was used to measure phonon dispersions in a single crystal of FeGe_2 with the C16 structure at 300, 500, and 635 K. Phonon densities of states (DOS) were also measured on polycrystalline FeGe_2 from 325 to 1050 K, and the Fe partial DOS was obtained from polycrystalline ^(57)FeGe_2 at 300 K using nuclear resonant inelastic x-ray scattering. The dominant feature in the temperature dependence of the phonon spectrum is thermal broadening of high-energy modes. The energy shifts of the low- and high-energy parts of the spectrum were almost the same. DFT calculations performed with the quasiharmonic approximation gave results in moderate agreement with the experimental thermal energy shifts, although the isobaric Grüneisen parameter calculated from the quasiharmonic model was smaller than that from measurements. The thermal broadening of the phonon spectrum and dispersions, especially at high energies, indicates a cubic anharmonicity to second order that should also induce phonon shifts. We show that different anharmonic contributions cancel out, giving average phonon shifts in moderate agreement to calculations with the quasiharmonic approximation. The different parts of the large phonon contribution to the entropy are separated for FeGe_2, showing modest but interpretable anharmonic contributions

Thermally Driven Electronic Topological Transition in FeTi

Ab initio molecular dynamics, supported by inelastic neutron scattering and nuclear resonant inelastic x-ray scattering, showed an anomalous thermal softening of the M^−_5 phonon mode in B2-ordered FeTi that could not be explained by phonon-phonon interactions or electron-phonon interactions calculated at low temperatures. A computational investigation showed that the Fermi surface undergoes a novel thermally driven electronic topological transition, in which new features of the Fermi surface arise at elevated temperatures. The thermally induced electronic topological transition causes an increased electronic screening for the atom displacements in the M^−_5 phonon mode and an adiabatic electron-phonon interaction with an unusual temperature dependence

Pure phonon anharmonicity and the anomalous thermal expansion of silicon

Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Harmonic phonons adapted to the specific volume at temperature, quasiharmonic approximation, has become accepted for simulating the thermal expansion, but has given ambiguous interpretations for microscopic mechanisms. To test the atomistic mechanisms, we performed inelastic neutron scattering experiments on a single crystal of silicon to measure the changes in lattice dynamics from 100 to 1500 K. Our state-of-the-art ab initio calculations, which fully account for phonon anharmonicity, reproduced the measured shifts of individual phonons with temperature, whereas the quasiharmonic approximation typically gave results of the wrong sign. Surprisingly, the accepted quasiharmonic model was found to predict the thermal expansion owing to a fortuitous cancellation of contributions from individual phonons

Phonon Density of States of LaFeAsO1-xFx

We have studied the phonon density of states (PDOS) in LaFeAsO1-xFx with inelastic neutron scattering methods. The PDOS of the parent compound(x=0) is very similar to the PDOS of samples optimally doped with fluorine to achieve the maximum Tc (x~0.1). Good agreement is found between the experimental PDOS and first-principle calculations with the exception of a small difference in Fe mode frequencies. The PDOS reported here is not consistent with conventional electron-phonon mediated superconductivity