X-ray and neutron scattering

Abstract:

The symmetry of the intermediate high-temperature phase of PbHfO₃ has been determined unambiguously to be orthorhombic using a combination of high-resolution X-ray diffraction and birefringence imaging microscopy measurements of crystal plates. While lattice parameter measurements as a function of temperature in the intermediate phase are consistent with either orthorhombic or tetragonal symmetry, domain orientations observed in birefringence imaging microscopy measurements utilizing the Metripol system are only consistent with orthorhombic symmetry with the unit cell in the rhombic orientation of the pseudocubic unit cell.

Abstract:

HIV-1 protease inhibitors are crucial for treatment of HIV-1/AIDS, but their effectiveness is thwarted by rapid emergence of drug resistance. To better understand binding of clinical inhibitors to resistant HIV-1 protease, we used room-temperature joint X-ray/neutron (XN) crystallography to obtain an atomic-resolution structure of the protease triple mutant (V32I/I47V/V82I) in complex with amprenavir. The XN structure reveals a D⁺ ion located midway between the inner Oδ1 oxygen atoms of the catalytic aspartic acid residues. Comparison of the current XN structure with our previous XN structure of the wild-type HIV-1 protease-amprenavir complex suggests that the three mutations do not significantly alter the drug-enzyme interactions. This is in contrast to the observations in previous 100 K X-ray structures of these complexes that indicated loss of interactions by the drug with the triple mutant protease. These findings, thus, uncover limitations of structural analysis of drug binding using X-ray structures obtained at 100 K.

Abstract:

� 2017 Trans Tech Publications, Switzerland. The recent discovery of topological Kondo insulating behaviour in strongly correlated electron systems has generated considerable interest in Kondo insulators both experimentally and theoretically. The Kondo semiconductors CeT2Al10(T=Fe, Ru and Os) possessing a c-f hybridization gap have received considerable attention recently because of the unexpected high magnetic ordering temperature of CeRu2Al10(TN=27 K) and CeOs2Al10(TN=28.5 K) and the Kondo insulating behaviour observed in the valence fluctuating compound CeFe2Al10with a paramagnetic ground state down to 50 mK. We are investigating this family of compounds, both in polycrystalline and single crystal form, using inelastic neutron scattering to understand the role of anisotropic c-f hybridization on the spin gap formation as well as on their magnetic properties. We have observed a clear sign of a spin gap in all three compounds from our polycrystalline study as well as the existence of a spin gap above the magnetic ordering temperature in T=Ru and Os. Our inelastic neutron scattering studies on single crystals of CeRu2Al10and CeOs2Al10revealed dispersive gapped spin wave excitations below TN. Analysis of the spin wave spectrum reveals the presence of strong anisotropic exchange, along the c-axis (or z-axis) stronger than in the ab-plane. These anisotropic exchange interactions force the magnetic moment to align along the c-axis, competing with the single ion crystal field anisotropy, which prefers moments along the a-axis. In the paramagnetic state (below 50 K) of the Kondo insulator CeFe2Al10, we have also observed dispersive gapped magnetic excitations which transform into quasi-elastic scattering on heating to 100 K. We will discuss the origin of the anisotropic hybridization gap in CeFe2Al10based on theoretical models of heavy-fermion semiconductors.