Deuteron Momentum Distribution in KD2HPO4

The momentum distribution in KD2PO4(DKDP) has been measured using neutron Compton scattering above and below the weakly first order paraelectric-ferroelectric phase transition(T=229K). There is very litte difference between the two distributions, and no sign of the coherence over two locations for the proton observed in the paraelectric phase, as in KH2PO4(KDP). We conclude that the tunnel splitting must be much less than 20mev. The width of the distribution indicates that the effective potential for DKDP is significantly softer than that for KDP. As electronic structure calculations indicate that the stiffness of the potential increases with the size of the coherent region locally undergoing soft mode fluctuations, we conclude that there is a mass dependent quantum coherence length in both systems.Comment: 6 pages 5 figure

High-pressure gas hydrates

It has long been known that crystalline hydrates are formed by many simple gases that do not interact strongly with water, and in most cases the gas molecules or atoms occupy 'cages' formed by a framework of water molecules. The majority of these gas hydrates adopt one of two cubic cage structures and are called clathrate hydrates. Notable exceptions are hydrogen and helium which form 'exotic' hydrates with structures based on ice structures, rather than clathrate hydrates, even at low pressures. Clathrate hydrates have been extensively studied because they occur widely in nature, have important industrial applications, and provide insight into water-guest hydrophobic interactions. Until recently, the expectation-based on calculations-had been that all clathrate hydrates were dissociated into ice and gas by the application of pressures of 1 GPa or so. However, over the past five years, studies have shown that this view is incorrect. Instead, all the systems so far studied undergo structural rearrangement to other, new types of hydrate structure that remain stable to much higher pressures than had been thought possible. In this paper we review work on gas hydrates at pressures above 0.5 GPa, identify common trends in transformations and structures, and note areas of uncertainty where further work is needed

Atomic structure and vibrational properties of icosahedral B4_4C boron carbide

The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions to the stiffness we show that, contrary to recent conjectures, intra-icosahedral bonds are harder.Comment: 9 pages including 3 figures, accepted in Physical Review Letter

Theoretical and computational study of high pressure structures in barium

Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single crystalline lattice, instead involving two interpenetrating incommensurate lattices. In this letter we report pseudopotential calculations demonstrating the stability and the potentially disordered nature of the `guest' structure. Using band structures and nearly-free electron theory we relate the appearance of Ba IV to an instability in the close-packed structure, demonstrate that it has a zero energy vibrational mode, and speculate about the structure's stability in other divalent elements.Comment: 4 pages and 5 figures. To appear in PR

Suppression of Tc in the (Y0.9Ca0.1)Ba2Cu4-xFexO8 system

In this paper, the effects produced by the iron substitutions in the (Y0.9Ca0.1)Ba2Cu4-xFexO8 system on the superconducting and structural properties are studied. The Rietveld fit of the crystal structure and Mossbauer spectroscopy results of (Y0.9Ca0.1)Ba2Cu4-xFexO8 samples indicate that, the iron atoms occupy the Cu(1) sites of the (Cu-O)2 double chain in fivefold coordination at low iron concentrations. Besides at high iron concentrations the iron atoms occupy the Cu(1) sites of single Cu-O chainss and Cu(2) sites in the CuO2 planes of the (Y0.9Ca0.1)Ba2Cu4-xFexO8 phase with structural defects. Simultaneouly, as iron concentration increases, a faster decrease of Tc is observed in this material comapred with the YBa2Cu3-xFexO7-y system. According to the charge transfer model proposed for YBa2Cu4O8 under pressure, the decrease in the Cu(1)-O(4) bond length in parallel to the increase in the Cu(2)-O(4) bond length may affect the charge transfer mechanism leading to the suppression of Tc.Comment: submitted to Journal of Physics: Condensed Matter on 12 October 2001, 8 figures, 2 tables, 9 page

Pressure-induced metallization in solid boron

Different phases of solid boron under high pressure are studied by first principles calculations. The $\alpha$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization and the associated superconductivity of bulk boron under high pressure (M.I.Eremets et al, Science{\bf 293}, 272(2001)).Comment: 14 pages, 5 figure

A rotator for single-crystal neutron diffraction at high pressure

The structure and dark matter halo core properties of dwarf spheroidal galaxies (dSphs) are investigated. A double-isothermal model of an isothermal stellar system, embedded in an isothermal dark halo core provides an excellent fit to the various observed stellar surface density distributions. The stellar system can be well characterised by King profiles with a broad distribution of concentration parameters c. The core scale length of the stellar system a_* is sensitive to the central dark matter density rho_0. In contrast to single-component systems, the cut-off radius of the stellar system, rs_t, however does not trace the tidal radius but the core radius r_c of its dark matter halo. c is therefore sensitive to the ratio of the stellar to the dark matter velocity dispersion, sigma_*/sigma_0. Simple empirical relationships are derived that allow to calculate the dark halo core parameters rho_0, r_c and sigma_0, given the observable quantities sigma_*, a_* and c. The DIS model is applied to the Milky Way's dSphs. Their halo velocity dispersions lie in a narrow range of 10km/s <= sigma_0 <= 18km/s with halo core radii of 280pc <= r_c <= 1.3kpc and r_c=2a_*. All dSphs follow closely the same universal dark halo core scaling relation rho_0*r_c=75 Msolar/pc^2 that characterises the cores of more massive galaxies over several orders of magnitude in mass. The dark matter core mass is a strong function of core radius. Inside a fixed radius r_u, with r_u the logarithmic mean of the dSph's core radii, the total enclosed mass M_u is however roughly constant, although outliers should exist. For our dSphs we find r_u=400pc and M_u=2.6*10^7 Msolar. The core densities of the Galaxy's dSphs are very high, with rho_0=0.2 Msolar/pc^3. They should therefore be tidally undisturbed. Observational evidence for tidal effects might then provide a serious challenge for the cold dark matter scenario.Comment: 21 pages, 5 figures, submitted to Ap