High‐ and low‐temperature phases in isostructural 4‐chloro‐3‐nitroaniline and 4‐iodo‐3‐nitroaniline

The structures of 4‐chloro‐3‐nitroaniline, C₆H₅ClN₂O₂, (I), and 4‐iodo‐3‐nitroaniline, C₆H₅IN₂O₂, (II), are isomorphs and both undergo continuous (second order) phase transitions at 237 and 200 K, respectively. The structures, as well as their phase transitions, have been studied by single‐crystal X‐ray diffraction, Raman spectroscopy and difference scanning calorimetry experiments. Both high‐temperature phases (293 K) show disorder of the nitro substituents, which are inclined towards the benzene‐ring planes at two different orientations. In the low‐temperature phases (120 K), both inclination angles are well maintained, while the disorder is removed. Concomitantly, the b axis doubles with respect to the room‐temperature cell. Each of the low‐temperature phases of (I) and (II) contains two pairs of independent molecules, where the molecules in each pair are related by noncrystallographic inversion centres. The molecules within each pair have the same absolute value of the inclination angle. The Flack parameter of the low‐temperature phases is very close to 0.5, indicating inversion twinning. This can be envisaged as stacking faults in the low‐temperature phases. It seems that competition between the primary amine–nitro N—H...O hydrogen bonds which form three‐centred hydrogen bonds is the reason for the disorder of the nitro groups, as well as for the phase transition in both (I) and (II). The backbones of the structures are formed by N—H...N hydrogen bonding of moderate strength which results in the graph‐set motif C(3). This graph‐set motif forms a zigzag chain parallel to the monoclinic b axis and is maintained in both the high‐ and the low‐temperature structures. The primary amine groups are pyramidal, with similar geometric values in all four determinations. The high‐temperature phase of (II) has been described previously [Garden et al. (2004). Acta Cryst. C 60 , o328–o330].     

Active optical control of the terahertz reflectivity of high-resistivity semiconductors

We study theoretically and demonstrate experimentally light-controllable terahertz reflectivity of high-resistivity semiconductor wafers. Photocarriers created by interband light absorption form a thin conducting layer at the semiconductor surface, which allows the terahertz reflectivity of the element to be tuned between antireflective (R <3%) and highly reflective (R >85%) limits by means of the intensity and wavelength of the optical illumination.     

Soft mode dispersion and ‘waterfall’ phenomenon in relaxors revisited

Results of recent inelastic neutron scattering studies of lead-based relaxor ferroelectrics by Gvasaliya et al. [J. Phys.: Condens. Matter 17, 4343 (2005); J. Phys.: Condens. Matter 19, 016219 (2007)] have put in question the existence of the “waterfall” anomaly–an apparent vertical dispersion segment joining the TA and TO branches–observed earlier in low-energy [ξ00] phonon dispersion curves of these materials. In the present article, we review the results of earlier experiments and model calculations together with the outcome of our recent measurements on PMN using the same instrumental set-up as Gvasaliya et al. to conclude that the “waterfall” feature is not an experimental artefact. We also give some hints on a possible explanation of the results of Gvasaliya et al., by exploring the fact that the reported dispersion of the underdamped transverse optic branch follows the longitudinal acoustic (LA) branch dispersion surprisingly closely.     

Dielectric properties of stratified polydomain BiFeO3

ABSTRACT

Dielectric properties of laminates composed of two regularly arranged rhombohedral ferroelectric domains are calculated both analytically and numerically. Two structures are considered; in the first one, the adjacent polarizations make the angle 109°, while in the second one, the angle is 71°. The numerical values are also calculated for BiFeO₃.     

Combined piezoresponse force microscopy and Raman scattering investigation of domain boundaries in BiFeO3 ceramics

Domain structure of BiFeO₃ ceramics has been investigated using a combination of piezoresponse force microscopy (PFM) and Raman scattering techniques. Both methods demonstrate the presence of ferroelastic domains, separated by almost parallel planar domain walls, as well as the presence of large homogeneous single ferroelastic domain regions. In addition to highly resolved domain pattern obtained by PFM, small frequency shifts of the Raman-active modes give us complementary information about the angle φ between the surface normal and the rhombohedral axis of the BiFeO₃ crystal for any measured position at the surface of the sample.     

Event-by-event fluctuations of the Kaon-to-Pion ratio in central Pb+Pb collisions at 158 GeV per nucleon

We present the first measurement of fluctuations from event to event in the production of strange particles in collisions of heavy nuclei. The ratio of charged kaons to charged pions is determined for individual central Pb+Pb collisions. After accounting for the fluctuations due to detector resolution and finite number statistics we derive an upper limit on genuine nonstatistical fluctuations, which could be related to a first- or second-order QCD phase transition. Such fluctuations are shown to be very small.     

Piezoelectric properties of tetragonal single-domain Mn-doped NBT-6 %BT single crystals

We report a study of properties of Mn-doped NBT-6 %BT single crystals. We show that tetragonal single-domain states can be stabilized by poling along a [001] direction. For carefully prepared crystals, the piezoelectric coefficient \(d_{33}\) can reach 570 pC/N. When poled along non-polar directions, the crystals exhibit ferroelectric domain structures consistent with tetragonal micron-sized domains, as revealed by optical observation and Raman spectroscopy. The multidomain crystals have lower \(d_{33}\) values, 225 and 130 pC/N for [011] and [111]-oriented crystals, respectively. This trend is commented on from a domain-engineering perspective.     

The role of nonlinearity in computing graph-theoretical properties of resting-state functional magnetic resonance imaging brain networks

In recent years, there has been an increasing interest in the study of large-scale brain activity interaction structure from the perspective of complex networks, based on functional magnetic resonance imaging (fMRI) measurements. To assess the strength of interaction (functional connectivity, FC) between two brain regions, the linear (Pearson) correlation coefficient of the respective time series is most commonly used. Since a potential use of nonlinear FC measures has recently been discussed in this and other fields, the question arises whether particular nonlinear FC measures would be more informative for the graph analysis than linear ones. We present a comparison of network analysis results obtained from the brain connectivity graphs capturing either full (both linear and nonlinear) or only linear connectivity using 24 sessions of human resting-state fMRI. For each session, a matrix of full connectivity between 90 anatomical parcel time series is computed using mutual information. For comparison, connectivity matrices obtained for multivariate linear Gaussian surrogate data that preserve the correlations, but remove any nonlinearity are generated. Binarizing these matrices using multiple thresholds, we generate graphs corresponding to linear and full nonlinear interaction structures. The effect of neglecting nonlinearity is then assessed by comparing the values of a range of graph-theoretical measures evaluated for both types of graphs. Statistical comparisons suggest a potential effect of nonlinearity on the local measures-clustering coefficient and betweenness centrality. Nevertheless, subsequent quantitative comparison shows that the nonlinearity effect is practically negligible when compared to the intersubject variability of the graph measures. Further, on the group-average graph level, the nonlinearity effect is unnoticeable.     

Conditional Granger causality of diffusion processes

The statistical concept of Granger causality is defined by prediction improvement, i.e. the causing time series contains unique information about the future of the caused one. Recently we proposed extending this concept to bivariate diffusion processes by defining Granger causality for each point of the state space as the Granger causality of a process obtained by local linearisation. This provides a Granger causality map, well-defined at least in the vicinity of stable fixed points of the deterministic part of the dynamics. This extension has convenient properties, but carries several important limitations. In the current paper we show how the Granger causality of diffusion processes can be further generalized, incorporating in particular the concept of conditional causality. Moreover, we demonstrate the application potential to systems with a more complex attractor structure such as limit cycles or bistability of fixed points.     

Electric-field-induced tetragonal phase in [Pb(Mg1/3Nb2/3)O3]0.68–[PbTiO3]0.32 by Raman scattering

ABSTRACT

The paper describes investigation of the electric-field-induced phase transition in PMN-xPT single crystals with x = 0.32 by means of detailed polarized Raman scattering measurements. Field-induced tetragonal state was reached by applying an electric field up to 30 kV/cm along pseudo-cubic direction at a temperature slightly below that of the zero-field rhombohedral–tetragonal phase transition (T_RT). In this field-induced tetragonal state, the angular dependencies of the polarized Raman spectra were recorded and compared with the similar data available for the rhombohedral single-domain and multidomain states.