X-ray and neutron scattering

Abstract:

Neutron time-of-flight spectroscopy has been employed to study the crystal-field splitting of Pr3+ in the pyrochlore stannate Pr 2Sn2O7. The crystal field has been parameterized from a profile fit to the observed neutron spectrum. The single-ion ground state is a well-isolated non-Kramers doublet of Γ3+ symmetry with a large Ising-like anisotropy, χzz/ χ⊥≈60 at 10 K, but with a significant admixture of terms |MJ≠±J, which can give rise to quantum zero-point fluctuations. This magnetic state satisfies the requirements for quantum spin-ice behavior. © 2013 American Physical Society.

Abstract:

We describe the synthesis and characterization of a family of materials, Zr1-xSnxMo2O8 (0 < x < 1), whose isotropic thermal expansion coefficient can be systematically varied from negative to zero to positive values. These materials allow tunable expansion in a single phase as opposed to using a composite system. Linear thermal expansion coefficients, αl, ranging from -7.9(2) × 10(-6) to +5.9(2) × 10(-6) K(-1) (12-500 K) can be achieved across the series; contraction and expansion limits are of the same order of magnitude as the expansion of typical ceramics. We also report the various structures and thermal expansion of "cubic" SnMo2O8, and we use time- and temperature-dependent diffraction studies to describe a series of phase transitions between different ordered and disordered states of this material.

Abstract:

HIV-1 protease is an important target for the development of antiviral inhibitors to treat AIDS. A room-temperature joint X-ray/neutron structure of the protease in complex with clinical drug amprenavir has been determined at 2.0 Å resolution. The structure provides direct determination of hydrogen atom positions in the enzyme active site. Analysis of the enzyme-drug interactions suggests that some hydrogen bonds may be weaker than deduced from the non-hydrogen interatomic distances. This information may be valuable for the design of improved protease inhibitors.

Abstract:

Magnetic fluctuations in the molecular-intercalated FeSe superconductor Lix(ND2)y(ND3)1-yFe2Se2 (Tc=43K) have been measured by inelastic neutron scattering from a powder sample. The strongest magnetic scattering is observed at a wave vector Q≈1.4 Å-1, which is not consistent with the (π,0) nesting wave vector that characterizes magnetic fluctuations in several other iron-based superconductors but is close to the (π,π/2) position found for AxFe2-ySe2 systems. At the energies probed (∼5kBTc), the magnetic scattering increases in intensity with decreasing temperature below Tc, consistent with the superconductivity-induced magnetic resonance found in other iron-based superconductors. © 2013 American Physical Society.