X-ray and neutron scattering

Abstract:

We describe a model-independent approach for the extraction of detailed lattice dynamics information from neutron powder diffraction data, based on a statistical analysis of atomistic configurations generated using reverse Monte Carlo structural refinement. Phonon dispersion curves for MgO extracted in this way are shown to reproduce many of the important features found in those determined independently using neutron triple-axis spectroscopy. By means of molecular dynamics simulations, we quantify the extent to which the diffraction data are sensitive to lattice dynamics in this system.

Abstract:

We report neutron diffraction data on single crystal PrO2 which reveal a cooperative Jahn-Teller distortion at TD=120±2 K. Below this temperature an internal distortion of the oxygen sublattice causes the unit cell of the crystallographic structure to become doubled along one crystal axis. We discuss several possible models for this structure. The antiferromagnetic structure below TN=13.5 K is found to consist of two components, one of which shares the same doubled unit cell as the distorted crystallographic structure. We also present measurements of the magnetic susceptibility, the specific heat capacity, and the electrical conductivity of PrO2. The susceptibility data show an anomaly at a temperature close to TD. From the specific heat capacity data we deduce that the ground state is doubly degenerate, consistent with a distortion of the cubic local symmetry. We discuss possible mechanisms for this. The conductivity shows an activated behavior with an activation energy Ea=0.262±0.003 eV.

Abstract:

We present a neutron diffraction study of the magnetic structure of single crystal PrO2 under applied fields of 0-6 T. As the field is increased, changes are observed in the magnetic Bragg intensities. These changes are found to be irreversible when the field is reduced, but the original intensities can be recovered by heating to T> 122 K, then recooling in zero field. The antiferromagnetic ordering temperature TN=13.5 K and the magnetic periodicity are unaffected by the applied field. We also report measurements of the magnetic susceptibility of single crystal PrO2 under applied fields of 0-7 T. These show strong anisotropy, as well as an anomaly at T=122±2 K, which coincides with the temperature T D=120±2 K, at which a structural distortion occurs. For fields applied along the [100] direction the susceptibility increases irreversibly with field in the temperature range TN

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