Singlet-Triplet Excitations in the Unconventional Spin-Peierls System TiOBr

We have performed time-of-flight neutron scattering measurements on powder samples of the unconventional spin-Peierls compound TiOBr using the fine-resolution Fermi chopper spectrometer (SEQUOIA) at the SNS. These measurements reveal two branches of magnetic excitations within the commensurate and incommensurate spin-Peierls phases, which we associate with n = 1 and n = 2 triplet excitations out of the singlet ground state. These measurements represent the first direct measure of the singlet-triplet energy gap in TiOBr, which is determined to be Eg = 21.2 +/- 1.0 meV.Comment: 5 pages, 4 figures, submitted for publicatio

Electron doping evolution of the magnetic excitations in NaFe1−x_{1-x}Cox_xAs

We use time-of-flight (ToF) inelastic neutron scattering (INS) spectroscopy to investigate the doping dependence of magnetic excitations across the phase diagram of NaFe$_{1-x}$Co$_x$As with $x=0, 0.0175, 0.0215, 0.05,$ and $0.11$. The effect of electron-doping by partially substituting Fe by Co is to form resonances that couple with superconductivity, broaden and suppress low energy ($E\le 80$ meV) spin excitations compared with spin waves in undoped NaFeAs. However, high energy ($E> 80$ meV) spin excitations are weakly Co-doping dependent. Integration of the local spin dynamic susceptibility $\chi^{\prime\prime}(\omega)$ of NaFe$_{1-x}$Co$_x$As reveals a total fluctuating moment of 3.6 $\mu_B^2$/Fe and a small but systematic reduction with electron doping. The presence of a large spin gap in the Co-overdoped nonsuperconducting NaFe$_{0.89}$Co$_{0.11}$As suggests that Fermi surface nesting is responsible for low-energy spin excitations. These results parallel Ni-doping evolution of spin excitations in BaFe$_{2-x}$Ni$_x$As$_2$, confirming the notion that low-energy spin excitations coupling with itinerant electrons are important for superconductivity, while weakly doping dependent high-energy spin excitations result from localized moments.Comment: 14 pages, 16 figure

Segregation, precipitation, and \alpha-\alpha' phase separation in Fe-Cr alloys: a multi-scale modelling approach

Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.Comment: 16 pages, 14 figures, 52 reference

Zero-Point Motion of Liquid and Solid Hydrogen

We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical estimates of the molecular mean-squared displacement and average translational kinetic energy. We find that the former quantity increases with temperature, indicating that a combination of thermal and quantum effects is important near the liquid-solid phase transition, contrary to previous measurements. We also find that the kinetic energy drops dramatically upon melting of the crystals, a consequence of the large increase in molar volume together with the Heisenberg indeterminacy principle. Our results are compared with quantum Monte Carlo simulations based on different model potentials. In general, there is good agreement between our findings and theoretical predictions based on the Silvera-Goldman and Buck potentials.Comment: 20 pages, 10 figures in color, submitted to Phys. Rev.