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At least 1,765 records · Page 98

Forward modeling of reduced power spectra from three-dimensional K-space

We present results from a numerical forward model to evaluate one-dimensional reduced power spectral densities (PSDs) from arbitrary energy distributions in k-space. In this model, we can separately calculate the diagonal elements of the spectral tensor for incompressible axisymmetric turbulence with vanishing helicity. Given a critically balanced turbulent cascade with k{sub ∥}∼k{sub ⊥}{sup α} and α<1, we explore the implications on the reduced PSD as a function of frequency. The spectra are obtained under the assumption of Taylor’s hypothesis. We further investigate the functional dependence of the spectral index κ on the field-to-flow angle θ between plasma flow and background magnetic field from MHD to electron kinetic scales. We show that critically balanced turbulence asymptotically develops toward θ-independent spectra with a slope corresponding to the perpendicular cascade. This occurs at a transition frequency f{sub 2D}(L,α,θ), which is analytically estimated and depends on outer scale L, critical balance exponent α, and field-to-flow angle θ. We discuss anisotropic damping terms acting on the k-space distribution of energy and their effects on the PSD. Further, we show that the spectral anisotropies κ(θ) as found by Horbury et al. and Chen et al. in the solar wind are in accordance with a damped critically balanced cascade of kinetic Alfvén waves. We also model power spectra obtained by Papen et al. in Saturn’s plasma sheet and find that the change of spectral indices inside 9 R{sub s} can be explained by damping on electron scales.

79 ASTRONOMY AND ASTROPHYSICS↗

Phonon-Assisted Ballistic Current from First-Principles Calculations

The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which originates from asymmetric carrier generation due to scattering processes, also constitutes an important contribution to the overall kinetic model of the BPVE. In this Letter, we use a perturbative approach to derive a formula for the ballistic current resulting from the intrinsic electron-phonon scattering in a form amenable to first-principles calculation. We then implement the theory and calculate the ballistic current of the prototypical BPVE material BaTiO 3 using quantum-mechanical density functional theory. The magnitude of the ballistic current is comparable to that of the shift current, and the total spectrum (shift plus ballistic) agrees well with the experimentally measured photocurrents. Furthermore, we show that the ballistic current is sensitive to structural change, which could benefit future photovoltaic materials design.

14 SOLAR ENERGY↗

Generalised model of a sheath of a plasma bubble excited by a short laser pulse or by a relativistic electron bunch in transversely inhomogeneous plasma

An analytical model of a plasma bubble (a wake wave in the strongly nonlinear regime) in transversely inhomogeneous plasma is generalised to an arbitrary profile of an electron sheath at its boundary. Within the framework of this generalisation we have found the potential within the bubble and shown that its envelope is described by a second-order equation, similar to the equation of a less general theory. We have also determined the domain of parameters at which this equation is considerably simplified and no longer depends on the profile of the electron sheath. (extreme laser radiation: physics and fundamental applications)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Electron quantum dynamics in atom-ion interaction

Electron transfer (ET) process and its dependence on the system parameters are investigated by solving two-dimensional time-dependent Schrödinger equation numerically using split operator technique. Evolution of the electron wavepacket occurs from the one-electron species hydrogen atom to another bare nucleus of charge Z > 1. This evolution is quantified by partitioning the simulation box and defining regional densities belonging to the two nuclei of the system. It is found that the functional form of the time-variations of these regional densities and the extent of ET process depend strongly on the inter-nuclear distance and relative values of the nuclear charges, which define the potential energy surface governing the electron wavepacket evolution. Also, the initial electronic state of the single-electron atom has critical effect on this evolution and its consequent (partial) electron transfer depending on its spreading extent and orientation with respect to the inter-nuclear axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics in hard condensed matter probed by X-ray photon correlation spectroscopy: Present and beyond

Insight into the spatial ordering and dynamics of structural heterogeneity in materials is at the heart of understanding their structure and function. X-ray photon correlation spectroscopy (XPCS) measures the dynamic structure factor providing S(Q,t) information on the spontaneous low-energy dynamics intrinsic to many materials. Combined with in situ and in operando capabilities, XPCS provides unique insight into a variety of scientific areas, including phase separation in binary alloys, aging in metallic glasses, surface dynamics during growth, domain wall dynamics in ferroic complex oxides and charge and spin density wave motion in quantum materials. In conclusion, this review summarizes some recent XPCS work in these areas and discusses scientific opportunities that will be made possible with the many-fold increase in coherent flux provided by the world-wide construction and commissioning of X-ray sources based on multi-bend achromat (MBA) storage ring (SR) lattices and high repetition rate free electron lasers (FELs).

74 ATOMIC AND MOLECULAR PHYSICS↗

Geometric and thermodynamic characterization of binary neutron star accretion discs

Accretion disks formed in binary neutron star mergers play a central role in many astrophysical processes of interest, including the launching of relativistic jets or the ejection of neutron-rich matter hosting heavy element nucleosynthesis. In this work we analyze in detail the properties of accretion disks from 44 ab initio binary neutron star merger simulations for a large set of nuclear equations of state, binary mass ratios, and remnant fates, with the aim of furnishing reliable initial conditions for disk simulations and a comprehensive characterization of their properties. We find that the disks have a significant thermal support, with an aspect ratio decreasing with the mass ratio of the binary from ~0.7 to 0.3. Even if the disk sample spans a broad range in mass and angular momentum, their ratio is independent from the equation of state and from the mass ratio. This can be traced back to the rotational profile of the disk, characterized by a constant specific angular momentum (as opposed to a Keplerian one) of 3 – 5×10 16 cm 2 s –1 . The profiles of the entropy per baryon and of the electron fraction depend on the mass ratio of the binary. For more symmetric binaries, they follow a sigmoidal distribution as a function of the rest mass density, for which we provide a detailed description and a fit. Furthermore, the disk properties discussed in this work can be used as a robust set of initial conditions for future long-term simulations of accretion disks from binary neutron star mergers, posing the basis for progress in the quantitative study of the outflow properties.

79 ASTRONOMY AND ASTROPHYSICS↗

Dynamics of McMillan mappings II. axially symmetric map

Here, in this article, we investigate the transverse dynamics of a single particle in a model integrable accelerator lattice, based on a McMillan axially-symmetric electron lens. Although the McMillan e-lens has been considered as a device potentially capable of mitigating collective space charge forces, some of its fundamental properties have not been described yet. The main goal of our work is to close this gap and understand the limitations and potentials of this device. It is worth mentioning that the McMillan axially symmetric map provides the first-order approximations of dynamics for a general linear lattice plus an arbitrary thin lens with motion separable in polar coordinates. Therefore, advancements in its understanding should give us a better picture of more generic and not necessarily integrable round beams. In the first part of the article, we classify all possible regimes with stable trajectories and find the canonical action-angle variables. This provides an evaluation of the dynamical aperture, Poincaré rotation numbers as functions of amplitudes, and thus determines the spread in nonlinear tunes. Also, we provide a parameterization of invariant curves, allowing for the immediate determination of the map image forward and backward in time. The second part investigates the particle dynamics as a function of system parameters. We show that there are three fundamentally different configurations of the accelerator optics causing different regimes of nonlinear oscillations. Each regime is considered in great detail, including the limiting cases of large and small amplitudes. In addition, we analyze the dynamics in Cartesian coordinates and provide a description of observable variables and corresponding spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Remote inspection of adversary-controlled environments

Remotely monitoring the location and enduring presence of valuable items in adversary-controlled environments presents significant challenges. In this article, we demonstrate a monitoring approach that leverages the gigahertz radio-wave scattering and absorption of a room and its contents, including a set of mirrors with random orientations placed inside, to remotely verify the absence of any disturbance over time. Our technique extends to large physical systems the application of physical unclonable functions for integrity protection. Its main applications are scenarios where parties are mutually distrustful and have privacy and security constraints. Examples range from the verification of nuclear arms-control treaties to the securing of currency, artwork, or data centers.

47 OTHER INSTRUMENTATION↗

Nonlinear characterization of a single-axis acoustic levitator

The nonlinear behavior of a 20.3 kHz single-axis acoustic levitator formed by a Langevin transducer with a concave radiating surface and a concave reflector is experimentally investigated. In this study, a laser Doppler vibrometer is applied to measure the nonlinear sound field in the air gap between the transducer and the reflector. Additionally, an electronic balance is used in the measurement of the acoustic radiation force on the reflector as a function of the distance between the transducer and the reflector. The experimental results show some effects that cannot be described by the linear acoustic theory, such as the jump phenomenon, harmonic generation, and the hysteresis effect. The influence of these nonlinear effects on the acoustic levitation of small particles is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Injection current in ferroelectric group-IV monochalcogenide monolayers

We study the injection current response tensor (also known as circular photogalvanic effect or ballistic current) in ferrolectric monolayer GeS, GeSe, SnS, and SnSe. We find that the injection current is perpendicular to the spontaneous in-plane polarization and could reach peak (bulk) values of the order of 10 10 AV –2 s –1 in the visible spectrum. The magnitude of the injection current is the largest reported in the literature to date for a two dimensional material. To rationalize the large injection current, we correlate the injection current spectrum with the joint density of states, electric polarization, strain, etc. We find that various factors such as anisotropy, in-plane polarization and wave function delocalization are important in determining the injection current tensor in these materials. Here, we also find that compression along the polar axis can increase the injection current (or change its sign), and hence strain can be an effective control knob for their nonlinear optical response. Conversely, the injection current can be a sensitive probe of the crystal structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Orbital-optimized density cumulant functional theory

In density cumulant functional theory (DCFT) the electronic energy is evaluated from the one-particle density matrix and two-particle density cumulant, circumventing the computation of the wavefunction. To achieve this, the one-particle density matrix is decomposed exactly into the mean-field (idempotent) and correlation components. While the latter can be entirely derived from the density cumulant, the former must be obtained by choosing a specific set of orbitals. In the original DCFT formulation [W. Kutzelnigg, J. Chem. Phys. 125, 171101 (2006)] the orbitals were determined by diagonalizing the effective Fock operator, which introduces partial orbital relaxation. Here we present a new orbital-optimized formulation of DCFT where the energy is variationally minimized with respect to orbital rotations. This introduces important energy contributions and significantly improves the description of the dynamic correlation. In addition, it greatly simplifies the computation of analytic gradients, for which expressions are also presented. We offer a perturbative analysis of the new orbital stationarity conditions and benchmark their performance for a variety of chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Controlling the Charge Density Wave Transition in Monolayer TiSe 2 : Substrate and Doping Effects

Abstract TiSe 2 is an exciting material because it can be tuned between superconducting and charge density wave (CDW) transitions. In the monolayer limit, TiSe 2 exhibits a sizable energy gap in the CDW phase that makes it a promising quantum material. It is shown that interfacing a single layer of TiSe 2 with dissimilar van der Waals materials enables control of its properties. Using angle‐resolved photoemission spectroscopy, the energy gap opening is analyzed as a function of temperature for TiSe 2 monolayers supported on different van der Waals substrates. A substantial increase in the CDW transition temperature of ≈45 K is observed on MoS 2 compared to graphite (highly oriented pyrolytic graphite) substrates. This control of the CDW in monolayer TiSe 2 is suggested to arise from varying charge screening of the unconventional CDW of TiSe 2 by the substrate. In addition, the suppression of CDW order and a complete closing of the energy gap by electron doping of monolayer TiSe 2 is demonstrated. Regulating the many‐body physics phenomena in monolayer TiSe 2 lays the foundation of modifying TiSe 2 in, for example, artificial van der Waals heterostructures and thus creates a new approach for utilizing the quantum states of TiSe 2 in device applications.

Kolekar, Sadhu↗

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code

The reproducibility of calculations carried out within many-body perturbation theory at the G(0)W(0) level is assessed for 100 closed shell molecules and compared to that of density functional theory. We consider vertical ionization potentials (VIP) and electron affinities (VEA) obtained with five different codes: BerkeleyGW, FHI-aims, TURBOMOLE, VASP, and WEST. We review the approximations and parameters that control the accuracy of G(0)W(0) results in each code, and we discuss in detail the effect of extrapolation techniques for the parameters entering the WEST code. Differences between the VIP and VEA computed with the various codes are within similar to 60 and similar to 420 meV, respectively, which is up to four times larger than in the case of the best results obtained with DFT codes. Vertical ionization potentials are validated against experiment and CCSD(T) quantum chemistry results showing a mean absolute relative error of similar to 4% for data obtained with WEST. Our analysis of the differences between localized orbitals and plane-wave implementations points out molecules containing Cu, I, Ga, and Xe as major sources of discrepancies, which call for a re-evaluation of the pseudopotentials used for these systems in G(0)W(0) calculations.

Govoni, Marco↗

A quantitative method for determination of carrier escape efficiency in GaN-based light-emitting diodes: A comparison of open- and short-circuit photoluminescence

We propose a method to quantitatively analyze the internal quantum efficiency (IQE) as well as the efficiencies of non-radiative recombination in the active region (NRA) and carrier escape out of the active region (ESC) by comparing open-circuit (OC) to short-circuit (SC) conditions of InGaN-based light-emitting diodes (LEDs). First, the IQE was extracted from excitation-power dependent photoluminescence at low temperature, and the electron-hole wavefunction overlaps were calculated under OC and SC conditions. Then, the NRA and ESC efficiencies were quantitatively deduced and also compared with photocurrent data. The proposed method would be useful for assessing and designing quantum barriers and analyzing leakage current in LEDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Non-Thermal Solar Wind Electron Velocity Distribution Function

The quiet-time solar wind electrons feature non-thermal characteristics when viewed from the perspective of their velocity distribution functions. They typically have an appearance of being composed of a denser thermal “core” population plus a tenuous energetic “halo” population. At first, such a feature was empirically fitted with the kappa velocity space distribution function, but ever since the ground-breaking work by Tsallis, the space physics community has embraced the potential implication of the kappa distribution as reflecting the non-extensive nature of the space plasma. From the viewpoint of microscopic plasma theory, the formation of the non-thermal electron velocity distribution function can be interpreted in terms of the plasma being in a state of turbulent quasi-equilibrium. Such a finding brings forth the possible existence of a profound inter-relationship between the non-extensive statistical state and the turbulent quasi-equilibrium state. The present paper further develops the idea of solar wind electrons being in the turbulent equilibrium, but, unlike the previous model, which involves the electrostatic turbulence near the plasma oscillation frequency (i.e., Langmuir turbulence), the present paper considers the impact of transverse electromagnetic turbulence, particularly, the turbulence in the whistler-mode frequency range. It is found that the coupling of spontaneously emitted thermal fluctuations and the background turbulence leads to the formation of a non-thermal electron velocity distribution function of the type observed in the solar wind during quiet times. This demonstrates that the whistler-range turbulence represents an alternative mechanism for producing the kappa-like non-thermal distribution, especially close to the Sun and in the near-Earth space environment.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurement of internal dark current in a 17 GHz accelerator structure with an elliptical sidewall

A 17 GHz single cell, standing wave, copper accelerator structure with an axisymmetric elliptical central cell sidewall was tested for internal and downstream dark current as a function of gradient up to 93 MV/m. The elliptical sidewall was predicted to suppress the internal dark current and the lower order multipactor modes as compared with a previously tested structure having a straight sidewall. During the conditioning phase of the elliptical sidewall structure, strong internal dark current generated by an N = 1 multipactor mode was observed at gradients in the 10 to 20 MV/m range. After conditioning with 2.2x10^5 pulses to 93 MV/m, the N = 1 mode was completely suppressed and no multipactor resonances were observed. The internal dark current was reduced to a comparatively low level, much smaller than in the previously studied, straight sidewall structure, in good agreement with simulations. The energy spectrum of the electrons colliding with the sidewall was measured using an isolated side dark current monitor and a bias voltage. As the conditioning progressed, the electron energy spectrum showed an increase in the concentration of lower energy electrons, also in good agreement with simulations. Studies of internal dark current may help to understand the rf conditioning and ultimate performance of high gradient accelerator structures.

43 PARTICLE ACCELERATORS↗

Observation of Anisotropic Charge Density Wave in Layered 1T-TiSe 2

Material systems containing charge density waves (CDWs) are ideal for studying structural symmetry breaking induced by electron modulation that would give rise to unconventional macroscopic phenomena such as high-T c superconductivity and colossal magnetoresistance. Layered 1T-TiSe 2 has attracted particular research interests given its rich phase diagram consisting of commensurate and incommensurate CDWs, as well as superconductivity. These phases can be tuned by temperature, pressure, electric field, or intercalation. Moreover, superconductivity is found to be strongly connected to the formation of CDW domain walls. Here, we conduct a full-scale study on 1T-TiSe 2 using an integration of techniques to investigate, at cryogenic temperatures, the real space, reciprocal space, and energy space properties. Our results show that the CDW forms three- dimensional cylinder shape domain, with different in-plane and out-of-plane coherence lengths. First principles density functional theory (DFT) calculations are integrated to explore the electronic feature of CDW in 1T-TiSe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗