Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy X-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its origin to
be primarily due to thermal motion of the atoms. Ab initio phonons are calculated using density-functional perturbation theory and are shown to reproduce the experimental diffuse scattering. The observed X-ray and neutron scattering patterns are consistent with a summation of mode frequencies and displacement eigenvectors associated with the entire phonon spectrum, rather than with a simple, short-range static displacement. A band gap is observed between 600 and 700 cm-1 with only two modes crossing this region, both associated with antiferroelectric Ti-O motion along a. One of these modes (of Bu symmetry), displays a large LO-TO mode-splitting (562-701.4 cm-1) and has a dominant component coming from Ti-O bond stretching and, thus, the mode-splitting is related to the polarizability of the Ti-O bonds along the chain direction. Similar mode-splitting is observed in piezo- and ferroelectric materials. The calculated phonon dispersion model may be of use to others in the future to understand the phase transition at higher temperatures, as well as in the interpretation of measured phonon dispersion curves.
The effect of a magnetic field on the charge stripe order in La(2-x)Ba(x)CuO(4) has been studied by means of high energy (100 keV) x-ray diffraction for charge carrier concentrations ranging from strongly underdoped to optimally doped. We find that c
harge stripe order can be significantly enhanced by a magnetic field applied along the c-axis, but only at temperatures and dopings where it coexists with bulk superconductivity at zero field. The field also increases stripe correlations between the planes, which can result in an enhanced frustration of the interlayer Josephson coupling. Close to the famous x=1/8 compound, where zero field stripe order is pronounced and bulk superconductivity is suppressed, charge stripe order is independent of a magnetic field. The results imply that static stripe order and three-dimensionally coherent superconductivity are competing ground states.
The correlations between stripe order, superconductivity, and crystal structure in La(2-x)Ba(x)CuO(4) single crystals have been studied by means of x-ray and neutron diffraction as well as static magnetization measurements. The derived phase diagram
shows that charge stripe order (CO) coexists with bulk superconductivity in a broad range of doping around x=1/8, although the CO order parameter falls off quickly for x<>1/8. Except for x=0.155, the onset of CO always coincides with the transition between the orthorhombic and the tetragonal low temperature structures. The CO transition evolves from a sharp drop at low x to a more gradual transition at higher x, eventually falling below the structural phase boundary for optimum doping. With respect to the interlayer CO correlations, we find no qualitative change of the stripe stacking order as a function of doping, and in-plane and out-of-plane correlations disappear simultaneously at the transition. Similarly to the CO, the spin stripe order (SO) is also most pronounced at x=1/8. Truly static SO sets in below the CO and coincides with the first appearance of in-plane superconducting correlations at temperatures significantly above the bulk transition to superconductivity (SC). Indications that bulk SC causes a reduction of the spin or charge stripe order could not be identified. We argue that CO is the dominant order that is compatible with SC pairing but competes with SC phase coherence. Comparing our results with data from the literature, we find good agreement if all results are plotted as a function of x instead of the nominal x, where x represents an estimate of the actual Ba content, extracted from the doping dependence of the structural transition between the orthorhombic phase and the tetragonal high-temperature phase.
