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22 papers · 1 filter
Phonon splitting and anomalous enhancement of infrared-active modes in BaFeAs
A. A. Schafgans, B. C. Pursley, A. D. LaForge +3
We present a comprehensive infrared spectroscopic study of lattice dynamics in the pnictide parent compound BaFeAs. In the tetragonal structural phase, we observe the two d…
Quantitative analysis of chain packing in polymer melts using large scale molecular dynamics simulations
Rajeev Kumar, Bobby G. Sumpter
We have carried out a quantitative analysis of the chain packing in polymeric melts using molecular dynamics simulations. The analysis involves constructing Voronoi tessellations i…
Antiferromagnetic Order in MnO Spherical Nanoparticles
C. H. Wang, S. N. Baker, 1 M. D. Lumsden +7
We have performed unpolarized and polarized neutron diffraction experiments on monodisperse 8 nm and 13 nm antiferromagnetic MnO nanoparticles. For the 8 nm sample, the antiferroma…
Lattice dynamical origin of peak thermoelectric performance in AgPbmSbTe2+m observed by inelastic neutron scattering
M. E. Manley, S. Shapiro, Q. Li +2
Phonon densities of states (DOS) for the high performing thermoelectric material, AgPbmSbTe2+m (LAST-m, m = 16, 18, and 20), were extracted from time-of-flight inelastic neutron sc…
Parallel FFT-based Poisson Solver for Isolated Three-dimensional Systems
Reuben D. Budiardja, Christian Y. Cardall
We describe an implementation to solve Poisson's equation for an isolated system on a unigrid mesh using FFTs. The method solves the equation globally on mesh blocks distributed ac…
Spatial Inhomogeneity in RFeAsO1-xFx (R =Pr, Nd) Determined from Rare Earth Crystal Field Excitations
E. A. Goremychkin, R. Osborn, C. H. Wang +8
We report inelastic neutron scattering measurements of crystal field transitions in PrFeAsO, PrFeAsO0.87F0.13, and NdFeAsO0.85F0.15. Doping with fluorine produces additional crysta…