On: X-ray diffraction from the electron gas in monatomic metallic hydrogen.

Solid hydrogen is expected to become a monatomic metal under sufficiently high compression. With hydrogen having only a single valence electron and no ion core, the nature of x-ray diffraction patterns from the electron gas of monatomic metallic hydrogen is uncertain, and it is unclear whether they may yield enough information for a crystal structure determination. With emphasis on the Cs-IV-type (I41/amd) structure predicted for hydrogen at ∼500 GPa, the electron density distributions, zero-point and thermal atomic motion, and x-ray diffraction intensities are determined from first-principles calculations for several candidate phases of metallic hydrogen.

The high-pressure, high-temperature phase diagram of cerium.

We present an experimental study of the high-pressure, high-temperature behaviour of cerium up to ∼22 GPa and 820 K using angle-dispersive x-ray diffraction and external resistive heating. Studies above 820 K were prevented by chemical reactions between the samples and the diamond anvils of the pressure cells. We unambiguously measure the stability region of the orthorhombic4 phase and find it reaches its apex at 7.

Quantum and isotope effects in lithium metal.

The crystal structure of elements at zero pressure and temperature is the most fundamental information in condensed matter physics. For decades it has been believed that lithium, the simplest metallic element, has a complicated ground-state crystal structure. Using synchrotron x-ray diffraction in diamond anvil cells and multiscale simulations with density functional theory and molecular dynamics, we show that the previously accepted martensitic ground state is metastable.

Constituents of the Leaves of Pandanus utilis.

Nineteen compounds, including seven triterpenoids (1-7), five steroids (8-12), four cyclohexenone derivatives (13-16), two benzenoid glycosides (17 and 18) and one lignan (19), were isolated and separated from the leaves of Pandanus utilis through bioactivity-guided fractionation. Among them, one new lanosterol- type triterpenoid was found and named as (24R)-24-methyl-5a-4-demethyllanosta-9(11),25-dien-3β-ol (1). The structures of the isolates were determined by mass and spectroscopic analyses, and the compounds were subjected to anti-inflammatory, anti-oxidative and cytotoxic assays.

Structural changes in thermoelectric SnSe at high pressures.

The crystal structure of the thermoelectric material tin selenide has been investigated with angle-dispersive synchrotron x-ray powder diffraction under hydrostatic pressure up to 27 GPa. With increasing pressure, a continuous evolution of the crystal structure from the GeS type to the higher-symmetry TlI type was observed, with a critical pressure of 10.5(3) GPa.

The crystal structure of methane B at 8 GPa--an α-Mn arrangement of molecules.

From a combination of powder and single-crystal synchrotron x-ray diffraction data we have determined the carbon substructure of phase B of methane at a pressure of ∼8 GPa. We find this substructure to be cubic with space group I4¯3m and 58 molecules in the unit cell. The unit cell has a lattice parameter a = 11.

Europium-IV: an incommensurately modulated crystal structure in the lanthanides.

High-resolution x-ray powder-diffraction experiments were performed on europium metal at high pressure up to 50 GPa. At variance with previous reports, the hcp phase of Eu was observed to be stable not only to 18 GPa, but to 31.5 GPa.

Extraordinarily complex crystal structure with mesoscopic patterning in barium at high pressure.

Elemental barium adopts a series of high-pressure phases with such complex crystal structures that some of them have eluded structure determination for many years. Using single-crystal synchrotron X-ray diffraction and new data analysis strategies, we have now solved the most complex of these crystal structures, that of phase Ba-IVc at 19 GPa. It is a commensurate host-guest structure with 768 atoms in the representative unit, where the relative alignment of the guest-atom chains can be represented as a two-dimensional pattern with interlocking S-shaped 12-chain motifs repeating regularly in one direction and repeating with constrained disorder in the other.

Lattice dynamics and superconductivity in cerium at high pressure.

We have measured phonon dispersion relations of the high-pressure phase cerium-oC4 (α' phase with the α-uranium crystal structure) at 6.5 GPa by using inelastic x-ray scattering. Pronounced phonon anomalies are observed, which are remarkably similar to those of α-U.

Plasmons in sodium under pressure: increasing departure from nearly free-electron behavior.

We have measured plasmon energies in Na under high pressure up to 43 GPa using inelastic x-ray scattering (IXS). The momentum-resolved results show clear deviations, growing with increasing pressure, from the predictions for a nearly free-electron metal. Plasmon energy calculations based on first-principles electronic band structures and a quasiclassical plasmon model allow us to identify a pressure-induced increase in the electron-ion interaction and associated changes in the electronic band structure as the origin of these deviations, rather than effects of exchange and correlation.

The distorted close-packed crystal structure of methane A.

We have determined the full crystal structure of the high-pressure phase methane A. X-ray single-crystal diffraction data were used to determine the carbon-atom arrangement, and neutron powder diffraction data from a deuterated sample allowed the deuterium atoms to be located. It was then possible to refine all the hydrogen positions from the single-crystal x-ray data.

Origin of the incommensurate modulation in Te-III and fermi-surface nesting in a simple metal.

Inelastic x-ray scattering experiments have been performed on incommensurately modulated Te-III at high pressure and reveal a pronounced phonon anomaly. The anomaly is reproduced in first-principles lattice dynamics calculations of unmodulated, body-centered monoclinic (bcm) Te, which is shown to be dynamically unstable. The calculated Fermi surface of bcm Te exhibits surprisingly effective nesting for a simple, electronically three-dimensional metal.

Structure of sodium above 100 GPa by single-crystal x-ray diffraction.

At pressures above a megabar (100 GPa), sodium crystallizes in a number of complex crystal structures with unusually low melting temperatures, reaching as low as 300 K at 118 GPa. We have utilized this unique behavior at extreme pressures to grow a single crystal of sodium at 108 GPa, and have investigated the complex crystal structure at this pressure using high-intensity x-rays from the new Diamond synchrotron source, in combination with a pressure cell with wide angular apertures. We confirm that, at 108 GPa, sodium is isostructural with the cI16 phase of lithium, and we have refined the full crystal structure of this phase.

Crystal structure and the Mott-Hubbard gap in YTiO(3) at high pressure.

The crystal structure of YTiO(3) at high pressures up to 30 GPa has been investigated by means of synchrotron x-ray powder diffraction (T = 295 K). The variation of the Ti-O bond lengths with pressure evidences a distinct change in the distortion of the TiO(6) octahedra at around 10 GPa, which is discussed in terms of a pressure-driven spatial reorientation of the occupied Ti 3d(t(2g)) orbitals. Mid-infrared synchrotron microspectroscopy has been used to determine quantitatively the pressure-induced reduction of the optical bandgap of YTiO(3), and the results are interpreted on the basis of the structural and possible orbital orientation changes.

Lattice dynamics of incommensurate composite Rb-IV and a realization of the monatomic linear chain model.

Longitudinal-acoustic (LA) phonons have been studied by inelastic x-ray scattering in the high-pressure incommensurate host-guest system Rb-IV in the pressure range of 16.3 to 18.4 GPa.

Pressure-induced quenching of the Jahn-Teller distortion and insulator-to-metal transition in LaMnO(3).

LaMnO(3) was studied by synchrotron x-ray diffraction, optical spectroscopies, and transport measurements under pressures up to 40 GPa. The cooperative Jahn-Teller (JT) distortion is continuously reduced with increasing pressure. There is strong indication that the JT effect and the concomitant orbital order are completely suppressed above 18 GPa.

Reversible phase transitions in Na2S under pressure: a comparison with the cation array in Na2SO4.

The structural behavior of the antifluorite Na(2)S, disodium sulfide, has been studied under pressure up to 22 GPa by in situ synchrotron X-ray diffraction experiments in a diamond anvil cell at room temperature. At approximately 7 GPa, Na(2)S undergoes a first phase transition to the orthorhombic anticotunnite (PbCl(2)) structure (Pnma, Z = 4). The lattice parameters at 8.

Polarized raman spectroscopy on isolated single-wall carbon nanotubes.

Polarized micro-Raman spectroscopy has been performed on spatially separated single-wall carbon nanotubes (SWNTs) in the form of individual nanotubes or thin ropes of only a few SWNTs. Different from bulk samples, the Raman spectra are composed of well-resolved peaks which allow a direct comparison of experimental data with theoretical calculations. Orientation-dependent measurements reveal maximum intensity of all Raman modes when the nanotubes are aligned parallel to the polarization of the incident laser light.