Evidence for hard and soft substructures in thermoelectric SnSe

SnSe is a topical thermoelectric material with a low thermal conductivity which is linked to its unique crystal structure. We use low-temperature heat capacity measurements to demonstrate the presence of two characteristic vibrational energy scales in SnSe with Debye temperatures thetaD1 = 345(9) K and thetaD2 = 154(2) K. These hard and soft substructures are quantitatively linked to the strong and weak Sn-Se bonds in the crystal structure. The heat capacity model predicts the temperature evolution of the unit cell volume, confirming that this two-substructure model captures the basic thermal properties. Comparison with phonon calculations reveals that the soft substructure is associated with the low energy phonon modes that are responsible for the thermal transport. This suggests that searching for materials containing highly divergent bond distances should be a fruitful route for discovering low thermal conductivity materials.Comment: Accepted by Applied Physics Letter

Photochemistry of glycolaldehyde in cryogenic matrices

International audienceThe photochemistry of glycolaldehyde (GA) upon irradiation at 266 nm is investigated in argon, nitrogen, neon, and para-hydrogen matrices by IR spectroscopy. Isomerization and fragmentation processes are found to compete. The hydrogen-bonded Cis-Cis form of GA is transformed mainly to the open Trans-Trans conformer and to CO and CH3OH fragments and their mixed complexes. Different photo-induced behaviours appear depending on the matrix. In nitrogen, small amounts of Trans-Gauche and Trans-Trans conformers are detected after deposition and grow together upon irradiation. The Trans-Gauche conformer is characterized for the first time. In para-hydrogen due to a weaker cage effect additional H2CO and HCO fragments are seen. Calculations of the potential energy surfaces of S0, S1, and T1 states – to analyse the torsional deformations which are involved in the isomerization process – and a kinetic analysis are presented to investigate the different relaxation pathways of GA. Fragmentation of GA under UV irradiation through the CO+CH3OH molecular channel is a minor process, as in the gas phase

Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects

Lanthanides complexes are widely used as contrast agents in magnetic resonance imaging (MRI) and are involved in many fields such as organic synthesis, catalysis, and nuclear waste management. The complexation of the ion by the solvent or an organic ligand and the resulting properties (for example the relaxivity in MRI) are mainly governed by the structure and dynamics of the coordination shells. All of the MD approachs already carried out for the lanthanide(III) hydration failed due to the lack of accurate representation of many-body effects. We present the first molecular dynamics simulation including these effects that accounts for the experimental results from a structural and dynamic (water exchange rate) point of view

Finite-temperature effects on the superfluid Bose-Einstein condensation of confined ultracold atoms in three-dimensional optical lattices

We discuss the finite-temperature phase diagram in the three-dimensional Bose-Hubbard (BH) model in the strong correlation regime, relevant for Bose-Einstein condensates in optical lattices, by employing a quantum rotor approach. In systems with strong on site repulsive interactions, the rotor U(1) phase variable dual to the local boson density emerges as an important collective field. After establishing the connection between the rotor construction and the the on--site interaction in the BH model the robust effective action formalism is developed which allows us to study the superfluid phase transition in various temperature--interaction regimes

A systematic review opens the black box of “usual care” in stroke rehabilitation control groups and finds a black hole

INTRODUCTION: In experimental trials, new methods are tested against the “best” or “usual” care. To appraise control group (CG) interventions provided as “usual care,” we focused on stroke as a leading cause of disability demanding rehabilitation as a complex intervention. EVIDENCE ACQUISITION: For this methodological appraisal, we conducted a systematic review of RCTs without timespan limitation. The PICO included stroke survivors, rehabilitation, control group intervention, lower limb function. To assess the risk of bias, we used the Cochrane risk of bias tool (RoB). we identified the terminology describing the CG Program (CGP), performed a knowledge synthesis and conducted a frequency analysis of provided interventions. EVIDENCE SYNTHESIS: we included 155 publications. 13.6% of the articles did not describe the CG, and 11.6% indicated only the professionals involved. In the remaining 116 studies, three studies provided an intervention according to specific guidelines, 106 different “usual care” CGPs were detected, with nine proposed twice and two between four and five times. The most adopted terminology to state “usual care” was “conventional physiotherapy.” CONCLUSIONS: This study shows that usual care in CG does not actually exist, as both specific terminology and consistency within CGP contents are missing. Reporting guidelines should give better assistance on this issue. These results should be verified in other fields

Quantitative Determination of Temperature in the Approach to Magnetic Order of Ultracold Fermions in an Optical Lattice

We perform a quantitative simulation of the repulsive Fermi-Hubbard model using an ultracold gas trapped in an optical lattice. The entropy of the system is determined by comparing accurate measurements of the equilibrium double occupancy with theoretical calculations over a wide range of parameters. We demonstrate the applicability of both high-temperature series and dynamical mean-field theory to obtain quantitative agreement with the experimental data. The reliability of the entropy determination is confirmed by a comprehensive analysis of all systematic errors. In the center of the Mott insulating cloud we obtain an entropy per atom as low as 0.77k(B) which is about twice as large as the entropy at the Neel transition. The corresponding temperature depends on the atom number and for small fillings reaches values on the order of the tunneling energy

Experimental evidence for an intermediate phase in the multiferroic YMnO3

We have studied YMnO$_{3}$ by high-temperature synchrotron X-ray powder diffraction, and have carried out differential thermal analysis and dilatometry on a single crystal sample. These experiments show two phase transitions at about 1100K and 1350K, respectively. This demonstrates the existence of an intermediate phase between the room temperature ferroelectric and the high temperature centrosymmetric phase. This study identifies for the first time the different high-temperature phase transitions in YMnO$_{3}$.Comment: 10 pages 5 figures. New version, Additional data, Journal of Physics: Condensed Matter, in Pres

Thermometry with spin-dependent lattices

We propose a method for measuring the temperature of strongly correlated phases of ultracold atom gases confined in spin-dependent optical lattices. In this technique, a small number of "impurity" atoms--trapped in a state that does not experience the lattice potential--are in thermal contact with atoms bound to the lattice. The impurity serves as a thermometer for the system because its temperature can be straightforwardly measured using time-of-flight expansion velocity. This technique may be useful for resolving many open questions regarding thermalization in these isolated systems. We discuss the theory behind this method and demonstrate proof-of-principle experiments, including the first realization of a 3D spin-dependent lattice in the strongly correlated regime.Comment: 22 pages, 8 figures v2: Several references added; Section on heating rates updated to include dipole fluctuation terms; Section added on the limitations of the proposed method. To appear in New Journal of Physic

Graphical Reasoning in Compact Closed Categories for Quantum Computation

Compact closed categories provide a foundational formalism for a variety of important domains, including quantum computation. These categories have a natural visualisation as a form of graphs. We present a formalism for equational reasoning about such graphs and develop this into a generic proof system with a fixed logical kernel for equational reasoning about compact closed categories. Automating this reasoning process is motivated by the slow and error prone nature of manual graph manipulation. A salient feature of our system is that it provides a formal and declarative account of derived results that can include `ellipses'-style notation. We illustrate the framework by instantiating it for a graphical language of quantum computation and show how this can be used to perform symbolic computation.Comment: 21 pages, 9 figures. This is the journal version of the paper published at AIS

Study of solid 4He in two dimensions. The issue of zero-point defects and study of confined crystal

Defects are believed to play a fundamental role in the supersolid state of 4He. We report on studies by exact Quantum Monte Carlo (QMC) simulations at zero temperature of the properties of solid 4He in presence of many vacancies, up to 30 in two dimensions (2D). In all studied cases the crystalline order is stable at least as long as the concentration of vacancies is below 2.5%. In the 2D system for a small number, n_v, of vacancies such defects can be identified in the crystalline lattice and are strongly correlated with an attractive interaction. On the contrary when n_v~10 vacancies in the relaxed system disappear and in their place one finds dislocations and a revival of the Bose-Einstein condensation. Thus, should zero-point motion defects be present in solid 4He, such defects would be dislocations and not vacancies, at least in 2D. In order to avoid using periodic boundary conditions we have studied the exact ground state of solid 4He confined in a circular region by an external potential. We find that defects tend to be localized in an interfacial region of width of about 15 A. Our computation allows to put as upper bound limit to zero--point defects the concentration 0.003 in the 2D system close to melting density.Comment: 17 pages, accepted for publication in J. Low Temp. Phys., Special Issue on Supersolid