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At least 757 records · Page 42

Active and passive defects in tetragonal tungsten bronze relaxor ferroelectrics

Tetragonal tungsten bronze (TTB) based oxides constitute a large family of dielectric materials which are known to exhibit complex distortions producing incommensurately modulated superstructures as well as significant local deviations from their average symmetry. The local deviations produce diffuse scattering in diffraction experiments. The structure as well as the charge dynamics of these materials are anticipated to be sensitive to defects, such as cation or oxygen vacancies. In this work, in an effort to understand how the structural and charge dynamical properties respond to these two types of vacancy defects, we have performed measurements of dielectric susceptibilities and single crystal diffraction experiments of two types of TTB materials with both ‘filled’ (Ba 2 NdFeNb 4 O 15 and Ba 2 PrFeNb 4 O 15 ) and ‘unfilled’ (Sr 0.5 Ba 0.5 Nb 2 O 6 ) cation sublattices. We also perform these measurements before and after oxygen annealing, which alters the oxygen vacancy concentrations. Surprisingly, we find that many of the diffuse scattering features that are present in the unfilled structure are also present in the filled structure, suggesting that the random fields and disorder that are characteristic of the unfilled structure are not responsible for many of the local structural features that are reflected in the diffuse scattering. Furthermore, oxygen annealing clearly affected both color and dielectric properties, consistent with a diminishment of the oxygen vacancy concentration, but had little effect on observed diffuse patterns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Automated characterization of spatial and dynamical heterogeneity in supercooled liquids via implementation of machine learning

Abstract A computational approach by an implementation of the principle component analysis (PCA) with K -means and Gaussian mixture (GM) clustering methods from machine learning algorithms to identify structural and dynamical heterogeneities of supercooled liquids is developed. In this method, a collection of the average weighted coordination numbers ( W C N s ‾ ) of particles calculated from particles’ positions are used as an order parameter to build a low-dimensional representation of feature (structural) space for K -means clustering to sort the particles in the system into few meso-states using PCA. Nano-domains or aggregated clusters are also formed in configurational (real) space from a direct mapping using associated meso-states’ particle identities with some misclassified interfacial particles. These classification uncertainties can be improved by a co-learning strategy which utilizes the probabilistic GM clustering and the information transfer between the structural space and configurational space iteratively until convergence. A final classification of meso-states in structural space and domains in configurational space are stable over long times and measured to have dynamical heterogeneities. Armed with such a classification protocol, various studies over the thermodynamic and dynamical properties of these domains indicate that the observed heterogeneity is the result of liquid–liquid phase separation after quenching to a supercooled state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Model-based approach to investigate equipment-induced error in pressure-waveform derived hemodynamic measurements

Advanced hemodynamic monitoring systems have provided less invasive methods for estimating pressure-derived measurements such as pressure-derived cardiac output (CO) measurements. These devices apply algorithms to arterial pressure waveforms recorded via pressure recording components that transmit the pressure signal to a pressure monitor. While standards have been developed for pressure monitoring equipment, it is unclear how the equipment-induced error can affect secondary measurements from pressure waveforms. We propose an approach for modelling different components of a pressure monitoring system and use this model-based approach to investigate the effect of different pressure recording configurations on pressure-derived hemodynamic measurements. The proposed model-based approach is a three-step process. (1) Modelling the response of pressure recording components using bench tests; (2) verifying the identified models through nonparametric equivalence tests; and (3) assessing the effects of pressure recording components on pressure-derived measurements. To delineate the application of this approach, we performed a series of model-based analyses to quantify the combined effect of a wide range of tubing configurations with various damping ratios and natural frequencies and monitors with different bandwidths on pressure waveforms and CO measurements by six pulse contour algorithms. Model-based results show the error in pressure-derived CO measurements because of tubing configurations with different natural frequencies and damping ratios. Tubing configurations with low natural frequencies (<23 Hz) altered characteristics of pressure waveforms in a way that affected the CO measurement, some by as much as 20%. Our method can serve as a tool to quantify the performance of pressure recording systems with different dynamic properties. In conclusion, this approach can be applied to investigate the effects of physiologic signal recording configurations on various pressure-derived hemodynamic measurements.

42 ENGINEERING↗

Adaptive resolution simulation of salt solutions

We present an adaptive resolution simulation of aqueous salt (NaCl) solutions at ambient conditions using the adaptive resolution scheme. Our multiscale approach concurrently couples the atomistic and coarse-grained models of the aqueous NaCl, where water molecules and ions change their resolution while moving from one resolution domain to the other. We employ standard extended simple point charge (SPC/E) and simple point charge (SPC) water models in combination with AMBER and GROMOS force fields for ion interactions in the atomistic domain. Electrostatics in our model are described by the generalized reaction field method. The effective interactions for water–water and water–ion interactions in the coarse-grained model are derived using structure-based coarse-graining approach while the Coulomb interactions between ions are appropriately screened. To ensure an even distribution of water molecules and ions across the simulation box we employ thermodynamic forces. We demonstrate that the equilibrium structural, e.g. radial distribution functions and density distributions of all the species, and dynamical properties are correctly reproduced by our adaptive resolution method. Our multiscale approach, which is general and can be used for any classical non-polarizable force-field and/or types of ions, will significantly speed up biomolecular simulation involving aqueous salt.

74 ATOMIC AND MOLECULAR PHYSICS↗

Slow-roll approximation in loop quantum cosmology

The slow-roll approximation is an analytical approach to study dynamical properties of the inflationary universe. In this article, systematic construction of the slow-roll expansion for effective loop quantum cosmology is presented. The analysis is performed up to the fourth order in both slow-roll parameters and the parameter controlling the strength of deviation from the classical case. The expansion is performed for three types of the slow-roll parameters: Hubble slow-roll parameters, Hubble flow parameters and potential slow-roll parameters. An accuracy of the approximation is verified by comparison with the numerical phase space trajectories for the case with a massive potential term. The results obtained in this article may be helpful in the search for the subtle quantum gravitational effects with use of the cosmological data.

79 ASTRONOMY AND ASTROPHYSICS↗

Combined molecular and spin dynamics simulation of bcc iron with lattice vacancies

By using an atomistic model that treats both translational and spin degrees of freedom, we have performed combined molecular and spin dynamics simulations to study dynamic properties of BCC iron with varying vacancy concentrations. Atomic interactions are described by an empirical many-body potential while spin interactions are handled with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. By calculating the Fourier transform of spatial and temporal correlation functions, vibrational and magnetic excitations have been studied. The creation of vacancies in the material has shown splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. By merging two vacancies to form a nearest neighbor pair, we find that these modes become more distinct. Investigation of longitudinal spin-wave excitations reveals interactions between constituent components of the split transverse excitations.

36 MATERIALS SCIENCE↗

IMF–METALLICITY: A TIGHT LOCAL RELATION REVEALED BY THE CALIFA SURVEY

Variations in the stellar initial mass function (IMF) have been invoked to explain the spectroscopic and dynamical properties of early-type galaxies (ETGs). However, no observations have yet been able to disentangle the physical driver. We analyze here a sample of 24 ETGs drawn from the CALIFA survey, deriving in a homogeneous way their stellar population and kinematic properties. We find that the local IMF is tightly related to the local metallicity, becoming more bottom-heavy toward metal-rich populations. Our result, combined with the galaxy mass–metallicity relation, naturally explains previous claims of a galaxy mass–IMF relation, derived from non-IFU spectra. If we assume that—within the star formation environment of ETGs—metallicity is the main driver of IMF variations, a significant revision of the interpretation of galaxy evolution observables is necessary.

79 ASTRONOMY AND ASTROPHYSICS↗

A CIRCULAR-RIBBON SOLAR FLARE FOLLOWING AN ASYMMETRIC FILAMENT ERUPTION

The dynamic properties of flare ribbons and the often associated filament eruptions can provide crucial information on the flaring coronal magnetic field. This Letter analyzes the GOES-class X1.0 flare on 2014 March 29 (SOL2014-03-29T17:48), in which we found an asymmetric eruption of a sigmoidal filament and an ensuing circular flare ribbon. Initially both EUV images and a preflare nonlinear force-free field model show that the filament is embedded in magnetic fields with a fan-spine-like structure. In the first phase, which is defined by a weak but still increasing X-ray emission, the western portion of the sigmoidal filament arches upward and then remains quasi-static for about five minutes. The western fan-like and the outer spine-like fields display an ascending motion, and several associated ribbons begin to brighten. Also found is a bright EUV flow that streams down along the eastern fan-like field. In the second phase that includes the main peak of hard X-ray (HXR) emission, the filament erupts, leaving behind two major HXR sources formed around its central dip portion and a circular ribbon brightened sequentially. The expanding western fan-like field interacts intensively with the outer spine-like field, as clearly seen in running difference EUV images. We discuss these observations in favor of a scenario where the asymmetric eruption of the sigmoidal filament is initiated due to an MHD instability and further facilitated by reconnection at a quasi-null in corona; the latter is in turn enhanced by the filament eruption and subsequently produces the circular flare ribbon.

79 ASTRONOMY AND ASTROPHYSICS↗

MaNGA DynPop – II. Global stellar population, gradients, and star-formation histories from integral-field spectroscopy of 10K galaxies: link with galaxy rotation, shape, and total-density gradients

ABSTRACT This is the second paper of the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Dynamics and stellar Population (DynPop) series, which analyses the global stellar population, radial gradients, and non-parametric star-formation history of ∼10K galaxies from the MaNGA Survey final data release 17 and relates them with dynamical properties of galaxies. We confirm the correlation between the stellar population properties and the stellar velocity dispersion σe, but also find that younger galaxies are more metal-poor at fixed σe. Stellar age, metallicity, and mass-to-light ratio (M*/L) all decrease with increasing galaxy rotation, while their radial gradients become more negative (i.e. lower value at the outskirts). The exception is the slow rotators, which also appear to have significantly negative metallicity gradients, confirming the mass–metallicity gradient correlation. Massive disc galaxies in the green valley, on the $(\sigma _{\rm e},\rm age)$ plane, show the most negative age and metallicity gradients, consistent with their old central bulges surrounded by young star-forming discs and metal-poor gas accretion. Galaxies with high σe, steep total mass-density slope, low dark matter fraction, high M*/L, and high metallicity have the highest star-formation rate at earlier times, and are currently quenched. We also discover a population of low-mass star-forming galaxies with low rotation but physically distinct from the massive slow rotators. A catalogue of these stellar population properties is provided publicly.

Astronomy & Astrophysics↗

Structural complexity of snapshots of two-dimensional Fermi-Hubbard systems

The development of quantum gas microscopy for two-dimensional optical lattices has provided an unparalleled tool to study the Fermi-Hubbard model (FHM) with ultracold atoms. Spin-resolved projective measurements, or snapshots, have played a significant role in quantifying correlation functions, theory verification, and thus the uncovering of underlying physical phenomena such as antiferromagnetism at commensurate filling on bipartite lattices and other charge and spin correlations, as well as dynamical properties at various densities. Here we employ a recent concept, the multiscale structural complexity, and show that when computed for the snapshots (of single spin species, local moments, or total density) it can provide a theory-free property, immediately accessible to experiments. Specifically, after benchmarking results for Ising and $XY$ models, we study the structural complexity of snapshots of the repulsive FHM in the two-dimensional square lattice as a function of doping and temperature. We generate projective measurements using determinant quantum Monte Carlo and compare their complexities against those from the experiment. We demonstrate that these complexities are linked to relevant physical observables such as the entropy and double occupancy. Their behaviors capture the development of correlations and relevant length scales in the system. Furthermore, we provide an open-source code in python which can be implemented into data analysis routines in experimental settings for the square lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum Computer-Aided Design: Digital Quantum Simulation of Quantum Processors

With the increasing size of quantum processors, submodules that constitute the processor hardware will become too large to accurately simulate on a classical computer. Therefore, one would soon have to fabricate and test each new design primitive and parameter choice in time-consuming coordination between design, fabrication, and experimental validation. Here we show how one can design and test the performance of next-generation quantum hardware—by using existing quantum computers. Focusing on superconducting transmon processors as a prominent hardware platform, we compute the static and dynamic properties of individual and coupled transmons. We show how the energy spectra of transmons can be obtained by variational hybrid quantum-classical algorithms that are well suited for near-term noisy quantum computers. In addition, single- and two-qubit gate simulations are demonstrated via Suzuki-Trotter decomposition. Our methods pave a promising way towards designing candidate quantum processors when the demands of calculating submodule properties exceed the capabilities of classical computing resources.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Raman Wavelength Conversion in Ionic Liquids

Here, we explore the use of room-temperature ionic liquids (ILs) as Raman wavelength converters. ILs provide an engineerable framework to design suitable liquids for wavelength conversion over a broad spectral range, through careful selection of the molecular structures of the IL anions and cations so that specific characteristics can be obtained, such as a desirable Raman shift, low Brillouin scattering, and good optical transmission in the pump and Stokes wavelengths. Applying such criteria, we demonstrate that 1-ethyl-3-methylimidazolium dicyanamide (EMIM DCA) is an effective medium for conversion of 532-nm pulses from a Q-switched Nd :YAG laser to 603 nm. This corresponds to an approximate 2200 cm –1 shift, which can be used to generate mid-infrared radiation through subsequent difference frequency generation for optical pumping of CO 2 lasers. Threefold-higher Raman conversion efficiency is obtained in EMIM DCA compared with water under identical conditions in a proof-of-principle single-pass conversion setup, resulting in an efficient generation of multimillijoule, <6 ns duration, high-quality orange laser pulses in a wavelength region that is difficult to access at high energies. Consequently, we examine ILs representing two other classes of Raman-active functional groups and obtain conversion up to the fifth-order Stokes shift and first anti-Stokes shift. Through the tunable selection of their components and their useful dynamical properties, ILs provide a platform for efficient, simple, and alignment-tolerant high-energy Raman shifting with numerous industrial and technological applications.

74 ATOMIC AND MOLECULAR PHYSICS↗

Antiferromagnetic domain switching modulated by an ultrathin Co interlayer in the Fe/Co/CoO/MgO(001) system

Using a combination of hysteresis loop, Kerr microscope, and x-ray magnetic circular dichroism measurements, in this study we investigated the antiferromagnetic (AFM) domain switching process modulated by the sub-nm thick Co inserting layer in a single crystalline Fe/Co/CoO/MgO(001). The CoO AFM domain switching occurs at lower temperature for the thicker Co interlayer, and the activation energy barrier of CoO AFM domain switching decreases as the Co interlayer thickness increases. The exchange coupling strength between the AFM spins in CoO layer and the ferromagnetic spins in the Fe/Co bilayer is found to be independent of the Co layer thickness. Our results suggest an approach to modulate the dynamic properties of AFM domains with an interfacial modification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dynamics of quantum Hall interfaces

A quantum Hall (QH) interface is different from an ordinary QH edge, as the latter has its location determined by the confining potential, while the former can be unpinned and behave like a free string. In this paper, we demonstrate this difference by studying three different interfaces formed by (i) the Laughlin state and the vacuum, (ii) the Pfaffian state and the vacuum, and (iii) the Pfaffian and the anti-Pfaffian states. We find that stringlike interfaces propagating freely in the QH system lead to very different dynamical properties from edges. This qualitative difference gives rise to fascinating physics and suggests a different direction for future research on QH physics. We also discuss briefly possible analogies between QH interfaces and concepts in string theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evolution of short-range magnetic correlations in ferromagnetic Ni-V alloys

Here we experimentally study how the magnetic correlations develop in a binary alloy close to the ferromagnetic quantum critical point with small-angle neutron scattering (SANS). Upon alloying the itinerant ferromagnet nickel with vanadium, the ferromagnetic order is continuously suppressed. The critical temperature T c vanishes when vanadium concentrations reach the critical value of x c =0.116 indicating a quantum critical point separating the ferromagnetic and paramagnetic phases. Earlier magnetization and μ⁢SR data have indicated the presence of magnetic inhomogeneities in Ni 1-x ⁢V x and, in particular, recognize the magnetic clusters close to x c , on the paramagnetic and on the ferromagnetic sides with nontrivial dynamical properties [R. Wang et al., Phys. Rev. Lett. 118, 267202 (2017)]. We present the results of SANS study with full polarization analysis of polycrystalline Ni 1-x⁢ V x samples with x=0.10 and x=0.11 with low critical temperatures T c <50 K. For both Ni-V samples close to x c we find isotropic magnetic short-range correlations on the nanometer scale persisting at low temperatures. They are suppressed gradually in higher magnetic fields. In addition, signatures of long-range ordered magnetic domains are present below T c . The fraction of these magnetic clusters embedded in the ferromagnetic ordered phase grows toward x c and agrees well with the cluster fraction estimate from the magnetization and μ⁢SR data. Our SANS studies provide new insights into the nature of the inhomogeneities in a ferromagnetic alloy close to a quantum critical point.

36 MATERIALS SCIENCE↗

Electronic structure and lattice dynamics of 1⁢𝑇−VSe 2 : Origin of the three-dimensional charge density wave

To characterize in detail the charge density wave (CDW) transition of 1⁢𝑇−VSe 2 , its electronic structure and lattice dynamics are comprehensively studied by means of x-ray diffraction, muon spectroscopy, angle resolved photoemission (ARPES), diffuse and inelastic x-ray scattering, and state-of-the-art first-principles density functional theory calculations. Resonant elastic x-ray scattering does not show any resonant enhancement at either V or Se, indicating that the CDW peak at the 𝐾 edges describes a purely structural modulation of the electronic ordering. ARPES experiments identify (i) a pseudogap at 𝑇 > 𝑇⁢ CDW , which leads to a depletion of the density of states in the ML-M'L' plane at 𝑇 < 𝑇⁢ CDW , and (ii) anomalies in the electronic dispersion reflecting a sizable impact of phonons on it. A diffuse scattering precursor, characteristic of soft phonons, is observed at room temperature (RT) and leads to the full collapse of the low-energy phonon (𝜔 1 ) with propagation vector (0.25 0 −0.3) r.l.u. Here, we show that the frequency and linewidth of this mode are anisotropic in momentum space, reflecting the momentum dependence of the electron-phonon interaction (EPI), hence demonstrating that the origin of the CDW is, to a much larger extent, due to the momentum dependent EPI with a small contribution from nesting. The pressure dependence of the 𝜔 1 soft mode remains nearly constant up to 13 GPa at RT, with only a modest softening before the transition to the high-pressure monoclinic C2/m phase. The wide set of experimental data is well captured by our state-of-the art first-principles anharmonic calculations with the inclusion of van der Waals corrections in the exchange-correlation functional. The comprehensive description of the electronic and dynamical properties of VSe 2 reported here adds important pieces of information to the understanding of the electronic modulations in the family of transition-metal dichalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Theory of nonlinear terahertz susceptibility in ferroelectrics

An analytical theory is developed for predicting the nonlinear susceptibility of ionic polarization to continuous electromagnetic waves in both bulk and strained thin film ferroelectrics. Using a perturbation method for solving the nonlinear equation of motion for ionic polarization within the framework of Landau-Ginzburg-Devonshire theory, the full second-order nonlinear susceptibility tensor is derived as a function of frequency, temperature, and strain. Here, the theory predicts the coexistence of a significantly enhanced second-order dielectric susceptibility and a relatively low dielectric loss in BaTiO 3 films with a strain-stabilized monoclinic ferroelectric phase and in a strained SrTiO 3 film near its temperature-driven second-order ferroelectric-to-paraelectric phase transition. In this paper, we establish a theoretical framework for predicting and exploiting nonlinear interactions between terahertz waves and ferroelectric materials and, more generally, suggest exciting opportunities to strain-engineer nonlinear dynamical properties of ferroelectrics beyond the static and quasistatic limits.

36 MATERIALS SCIENCE↗

Phonons and electron-phonon coupling in YNi 2 B 2 C

We present a combined density functional perturbation theory and inelastic neutron scattering study of the lattice dynamical properties of YNi 2 B 2 C. In general, very good agreement was found between theory and experiment for both phonon energies and line widths. Our analysis reveals that the strong coupling of certain low energy modes is linked to the presence of large displacements of the light atoms, i.e., B and C, which is unusual in view of the rather low phonon energies. Specific modes exhibiting a strong coupling to the electronic quasiparticles were investigated as a function of temperature. Their energies and line widths showed marked changes on cooling from room temperature to just above the superconducting transition at T c = 15.2 K. Calculations simulating the effects of temperature allow us to model the observed temperature dependence qualitatively.

36 MATERIALS SCIENCE↗