Quantum chemical modelling of ‘green’ luminescence in self activated perovskite-type oxides

We discuss the origin of the intrinsic visible band emission of ABO₃ perovskite oxides (so-called ‘green luminescence’) which remains a topic of high interest during the last quarter of the century. We present a theoretical calculation modelling of this emission in the framework of a concept of charge transfer vibronic excitons [Phys. Solid State, 40 (1998) 834], i.e. as a result of radiative recombination of correlated (bound) self-trapped electron and hole polarons in the highly polarizable ABO₃-type matrix. The Intermediate Neglect of Differential Overlap method combined with the Large Unit Cell periodic defect model was used for quantum chemical calculations and theoretical simulation of the green emission for a series of model ABO₃ perovskites. The ‘green’ luminescence energies for PbTiO₃, SrTiO₃, BaTiO₃, KNbO₃ and KTaO₃ perovskite-type crystals agree well with those experimentally observed earlier.     

Electron spectroscopy and density-functional study of ‘ferric wheel’ molecules

The Li-centered ‘ferric wheel’ molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron and soft X-ray emission spectroscopy, having calculated in parallel the electronic structure of a single ‘ferric wheel’ molecule from first-principles by tools of the density-functional theory, using, specifically, the Siesta method. The Fe local moments were found to be 4μ_B, irrespective of their mutual orientation. Neighbouring atoms, primarily oxygen, exhibit a noticeable magnetic polarization, yielding effective spin S=5/2 per iron atom, that can get inverted as a ‘rigid’ one in magnetic transitions. Corresponding energy preferences can be mapped onto the Heisenberg model with effective exchange parameter J of about −80 K.     

Magnetic phase diagram of double-layered La2−2xCa1+2xMn2O7 manganite

Double-layered manganite La_2−2xCa_1+2xMn₂O₇ have been synthesized for compositions ‘x’=0.0, 0.1, 0.2, 0.3, 0.4 and 0.5 by solid state reaction method. From X-ray diffraction study, their crystal structures were found to be tetragonal perovskite with lattice parameters decreasing with increasing ‘x’. The decreasing lattice parameters affect the balance between in-plane, intra-bilayer and inter-bilayer exchange interactions, which is reflected on magnetotransport properties. The metal-to-insulator transition temperature is found to vary with composition and peaked around ‘x’=0.3. From ac-susceptibility study, 2D-ferromagnetic ordering was observed at higher temperatures for all compositions whereas 3D-ferromagnetic ordering was observed at quite low temperatures. In low-temperature region, decreasing susceptibility shows antiferromagnetic state for all compositions. On the basis of electrical and magnetic properties, a magnetic phase diagram is given.     

Ultra high-energy cosmic ray proton interactions

The recent Auger results suggest that the coincidences of arrival directions with ‘nearby’ AGN, and the HiRes discovery of the GZK cut-off, indicate protons to be at least the strongly dominant component of primary extra galactic cosmic ray flux. The measured longitudinal extensive air shower propagation characteristics, however, indicate at least a mixed composition, if the conventional interaction model is correct. For the present work we assume that the particles are indeed protons and examine the consequences for the high-energy interaction physics. We have found that such a supposition requires strong violation of the so-called Feynman scaling.     

ON THE GENERALISED FANT EQUATION

An analysis is made of the fluid-structure interactions involved in the production of voiced speech. It is usual to avoid time consuming numerical simulations of the aeroacoustics of the vocal tract and glottis by the introduction of Fant's ‘reduced complexity’ equation for the glottis volume velocity Q [G. Fant, Acoustic Theory of Speech Production, Mouton, The Hague 1960]. A systematic derivation is given of Fant's equation based on the nominally exact equations of aerodynamic sound. This can be done with a degree of approximation that depends only on the accuracy with which the time-varying flow geometry and surface-acoustic boundary conditions can be specified, and replaces Fant's original ‘lumped element’ heuristic approach. The method determines all of the effective ‘source terms’ governing Q. It is illustrated by consideration of a simplified model of the vocal system involving a self-sustaining single-mass model of the vocal folds, that uses free streamline theory to account for surface friction and flow separation within the glottis. Identification is made of a new source term associated with the unsteady vocal fold drag produced by their oscillatory motion transverse to the mean flow.     

A Lagrangian description of transport associated with a front-eddy interaction: Application to data from the North-Western Mediterranean Sea

We discuss the Lagrangian transport in a time-dependent oceanic system involving a Lagrangian barrier associated with a salinity front which interacts intermittently with a set of Lagrangian eddies — ‘leaky’ coherent structures that entrain and detrain fluid as they move. A theoretical framework, rooted in the dynamical systems theory, is developed in order to describe and analyse this situation. We show that such an analysis can be successfully applied to a realistic ocean model. Here, we use the output of the numerical ocean model DieCAST from Dietrich et al. (2004) [17] and Fernández et al. (2005) [18] studied earlier in Mancho et al. (2008) [15] where a Lagrangian barrier associated with the North Balearic Front in the North-Western Mediterranean Sea was identified. The numerical model provides an Eulerian view of the flow and we employ the dynamical systems approach to identify relevant hyperbolic trajectories and their stable and unstable manifolds. These manifolds are used to understand the Lagrangian geometry of the evolving front-eddy system. Transport in this system is effected by the turnstile mechanism whose spatio-temporal geometry reveals intermittent pathways along which transport occurs. Particular attention is paid to the ‘Lagrangian’ interactions between the front and the eddies, and to transport implications associated with the transition between the one-eddy and two-eddy situation. The analysis of this ‘Lagrangian’ transition is aided by a local kinematic model that provides insight into the nature of the change in hyperbolic trajectories and their stable and unstable manifolds associated with the ‘birth’ and ‘death’ of leaky Lagrangian eddies.     

Multidimensional magnesium oxide nanostructures with cone-shaped branching

Branching structures in nanometer level are of great importance in developing nanoscale science and functional electrical devices. In this letter, multidimensional magnesium oxide structures with cone-shaped branching have been mass-produced using a simple chemical vapor deposition method. The dominant structures in the product include two-dimensional ‘+’, ‘T’, or ‘Γ’ assemblies, and three-dimensional complex configurations. The results presented here enrich the nanoscale community with new basic materials for the fabrication of functional electrical and chemical sensing devices.     

Risk evaluation with enhanced covariance matrix

We propose a route for the evaluation of risk based on a transformation of the covariance matrix. The approach uses a ‘potential’ or ‘objective’ function. This allows us to rescale data from different assets (or sources) such that each data set then has similar statistical properties in terms of their probability distributions. The method is tested using historical data from both the New York and Warsaw stock exchanges.     

A nanoindentation analysis of the influence of lattice mismatch on some wide band gap semiconductor films

Nanoindentation studies are carried out on epitaxial ZnO and GaN thin films on (0 0 0 1) sapphire and silicon substrates, respectively. A single discontinuity (‘pop-in’) in the load-indentation depth curve is observed for ZnO and GaN films at a specific depths of 13-16 and 23-26 nm, respectively. The physical mechanism responsible for the ‘pop-in’ event in these epitaxial films may be due to the interaction behavior of the indenter tip with the pre-existing threading dislocations present in the films during mechanical deformation. It is observed that the ‘pop-in’ depth is dependent on lattice mismatch of the epitaxial thin film with the substrate, the higher the lattice mismatch the shallower the critical ‘pop-in’ depth.     

Percolation picture for long wavelength phonons in zinc blende alloys: application to GaInAs

We propose a ‘one bond→two modes’ model for the long wavelength optical phonons in random zinc-blende A_xB_1−xC ternary alloys, based on the percolation site theory. Our model takes into account the ‘fractal→normal’ object transition, which goes with the ‘dispersion→continuum’ topology transition at the percolation thresholds of the A-C and B-C bonds. We first introduce the basics of our model in the case of Zn_1−xBe_x(Se,Te) mixed crystals, whose parent binaries display a high contrast in the bond stiffness, which enhances the percolation effects. We then focus our study on standard systems, which display a much weaker contrast in the bond stiffness. The multi-phonon behavior of GaInAs alloys is re-examined in the light of the percolation model, with much success.     

A way for enhancing second harmonic generation in one-dimensional nonlinear photonic crystals

We investigate one-dimensional nonlinear photonic crystals consisting of ferroelectric domains with the modulated polarization directions. Significant enhancement of second harmonic generation (SHG) is observed from numerical simulations when the frequency of fundamental wave is aimed at the photonic band edge. We devise the model structure with optimal configuration of the polarization directions of the ferroelectric domains in terms of simulated annealing algorithm. The conversion efficiencies of the ‘forward’ and ‘backward’ SHGs can be engineered.     

Examination of multi-dimensional vibration isolation measures and their correlation to sound radiation over a broad frequency range

This article examines alternate vibration isolation measures for a multi-dimensional system. The isolator and receiver are modelled by the continuous system theory. The source is assumed to be rigid and both force and moment excitations are considered. Our analysis is limited to a linear time-invariant system, and the mobility synthesis method is adopted to describe the overall system behavior. Inverted ‘L’ beam and plate receivers are employed here to incorporate the contribution of their in-plane motions to vibration powers and radiated sound. Multi-dimensional transmissibilities and effectivenesses are comparatively evaluated along with power-based measures for the inverted ‘L’ beam receiver and selected source configurations. Further, sound pressures radiated from the inverted ‘L’ beam receiver are calculated and correlated with power transmitted to the receiver. Interactions within the ‘L’ beam receiver are also analyzed and measures that could identify dominant transfer paths within a system are examined. Sound measurements and predictions for the inverted ‘L’ plate receiver demonstrate that a rank order based on free field sound pressures, at one or more locations, may be regarded as a measure of isolation performance. Measured insertion losses for sound pressure match well with those based on computed results although further study is needed in relation to some discrepancies shown in the results. Finally, several emerging research topics are identified.     

Urban road network evolution mechanism based on the ‘direction preferred connection’ and ‘degree constraint’

The urban road network is a complex system that exhibits the properties of self-organization and emergence. Recent theoretical and empirical studies have mainly focused on the structural properties of the urban road networks. This research concentrates on some important parameters such as degree, average degree, meshedness coefficient, betweeness, etc. These parameters of the real road network exhibit specific statistical properties. Some studies show that perhaps these specific statistical properties are caused by a compromise mechanism of the formation of a minimum spanning tree and the greedy triangulation. Inspired by these results, we propose a principle to construct the network (we call it a MG network in this paper) whose structure is located between the minimum spanning tree and the greedy triangulation at first. The structural properties of the MG network are analyzed. We find the formation mechanism of the MG network cannot explain the urban road network evolution well. Then, based on the formation mechanism of the MG network, we add the ‘direction preferred connection’ and ‘degree constraint’ principles to the urban road network evolution simulation process. The result of the simulation network turns out to be a planar network that is in accordance with reality. Compared with the real road network’s structural properties, we find the simulation results are so consistent with it. It indicates the validation of the model and also demonstrates perhaps the ‘direction preferred connection’ and ‘degree constraint’ principle can explain the urban road network evolution better.     

Lattice dynamics and soe constants of Terbium using Keating's approach

The lattice dynamics and the SOE constants of Terbium were worked out based on Keating's approach using twelve second order parameters. The agreement between theory and experiment is extremely satisfactory. The results are compared with those of Houmann and Nicklow who have used 22-force-constant parameters in their ‘mixed model’.     

Estimation of the absorption coefficients of the surfaces of classrooms

Measurements of early-decay time and multivariable linear-regression techniques were used to estimate the 125-8000-Hz octave-band absorption coefficients of eight types of surfaces in university classrooms. The eight types were ‘hard surfaces’, ‘paneled surfaces’ (including hard seats and windows), ‘glued-on acoustical tiles’, ‘suspended acoustical ceilings’, ‘carpeted surfaces’, ‘upholstered seats’, ‘porous absorbers’ and ‘Helmholtz-resonator absorbers’. In general, resulting estimates were statistically significant, physically realistic and in good agreement with previous results. Values for suspended acoustical ceilings were significantly lower than published data.     

Ray-tracing evaluation of empirical models for predicting noise in industrial workshops

To evaluate the accuracy of empirical models for predicting steady-state noise levels and reverberation times in typical industrial workshops, predictions by these models were compared with predictions by a ray-tracing model, nominally using the same input data. Comparisons were made for three workshops—‘long’, ‘flat’ and ‘quasi-cubic’ in shape—with reflective and absorbent ceilings, when empty and with four densities of fittings. In the case of the ‘long’ room, noise levels were predicted along both the long and short major horizontal axes. In ‘long’ and ‘flat’ workshops, steady-state prediction by the empirical models often agreed with ray-tracing prediction within 2 dB. This result suggests that the empirical models are fundamentally valid. However, agreement was worse at large source/receiver distances, and at 500 Hz. Empirical reverberation-time prediction generally agreed less well with ray tracing, possibly indicating that the empirical reverberation-time prediction models are less valid. Strong disagreement occurred between the models in the case of steady-state prediction in the ‘quasi-cubic’ workshop, indicating that the empirical steady-state models are invalid in this case. Agreement for reverberation time was good with a non-absorbent ceiling, but poor with an absorbent ceiling.     

Non-Abelian hydrodynamics and the flow of spin in spin-orbit coupled substances

Motivated by the heavy ion collision experiments there is much activity in studying the hydrodynamical properties of non-Abelian (quark-gluon) plasmas. A major question is how to deal with color currents. Although not widely appreciated, quite similar issues arise in condensed matter physics in the context of the transport of spins in the presence of spin-orbit coupling. The key insight is that the Pauli Hamiltonian governing the leading relativistic corrections in condensed matter systems can be rewritten in a language of SU(2) covariant derivatives where the role of the non-Abelian gauge fields is taken by the physical electromagnetic fields: the Pauli system can be viewed as Yang-Mills quantum-mechanics in a ‘fixed frame’, and it can be viewed as an ‘analogous system’ for non-Abelian transport in the same spirit as Volovik’s identification of the He superfluids as analogies for quantum fields in curved space time. We take a similar perspective as Jackiw and coworkers in their recent study of non-Abelian hydrodynamics, twisting the interpretation into the ‘fixed frame’ context, to find out what this means for spin transport in condensed matter systems. We present an extension of Jackiw’s scheme: non-Abelian hydrodynamical currents can be factored in a ‘non-coherent’ classical part, and a coherent part requiring macroscopic non-Abelian quantum entanglement. Hereby it becomes particularly manifest that non-Abelian fluid flow is a much richer affair than familiar hydrodynamics, and this permits us to classify the various spin transport phenomena in condensed matter physics in an unifying framework. The “particle based hydrodynamics” of Jackiw et al. is recognized as the high temperature spin transport associated with semiconductor spintronics. In this context the absence of faithful hydrodynamics is well known, but in our formulation it is directly associated with the fact that the covariant conservation of non-Abelian currents turns into a disastrous non-conservation of the incoherent spin currents of the high temperature limit. We analyze the quantum-mechanical single particle currents of relevance to mesoscopic transport with as highlight the Ahronov-Casher effect, where we demonstrate that the intricacies of the non-Abelian transport render this effect to be much more fragile than its abelian analog, the Ahronov-Bohm effect. We subsequently focus on spin flows protected by order parameters. At present there is much interest in multiferroics where non-collinear magnetic order triggers macroscopic electric polarization via the spin-orbit coupling. We identify this to be a peculiarity of coherent non-Abelian hydrodynamics: although there is no net particle transport, the spin entanglement is transported in these magnets and the coherent spin ‘super’ current in turn translates into electric fields with the bonus that due to the requirement of single valuedness of the magnetic order parameter a true hydrodynamics is restored. Finally, ‘fixed-frame’ coherent non-Abelian transport comes to its full glory in spin-orbit coupled ‘spin superfluids’, and we demonstrate a new effect: the trapping of electrical line charge being a fixed frame, non-Abelian analog of the familiar magnetic flux trapping by normal superconductors. The only known physical examples of such spin superfluids are the ³He A- and B-phase where unfortunately the spin-orbit coupling is so weak that it appears impossible to observe these effects.     

Protein dynamics revealed in the excitonic spectra of single LH2 complexes

The fluorescence emission spectrum of single peripheral light-harvesting (LH2) complexes of the photosynthetic purple bacterium Rhodopseudomonas acidophila exhibits remarkable dynamics on a time scale of several minutes. Often the spectral properties are quasi-stable; sometimes large spectral jumps to the blue or to the red are observed. To explain the dynamics, every pigment is proposed to be in two conformational substates with different excitation energies, which originate from the conformational state of the protein as a result of pigment-protein interaction. Due to the excitonic coupling in the ring of 18 pigments, the two-state assumption generates a substantial amount of distinct spectroscopic states, which reflect part of the inhomogeneous distributed spectral properties of LH2. To describe the observed dynamics, spontaneous and light-induced transitions are introduced between the two states. For each ‘realization of the disorder’, the spectral properties are calculated using a disordered exciton model combined with the modified Redfield theory to obtain realistic spectral line shapes. The single-molecule fluorescence peak (FLP) distribution, the distribution dependence on the excitation intensity, and the FLP time traces are well described within the framework of this model.     

Quantum waveguide theory for hole transport in mesoscopic structures

A quantum waveguide theory is proposed for hole transport in the mesoscopic structures, including the band mixing effect. We found that due to the interference between the ‘light’ hole and ‘heavy’ wave, the transmission and reflection coefficients oscillate more irregularly as a function of incident wave vector geometry parameters. Furthermore conversion between the heavy hole and light hole states occurs at the intersection.