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At least 253 records · Page 14

Collective excitations and quantum incompressibility in electron-hole bilayers

In this study, we apply quantum continuum mechanics to the calculation of the excitation spectrum of a coupled electron-hole bilayer. The theory expresses excitation energies in terms of ground-state intra- and interlayer pair correlation functions, which are available from quantum Monte Carlo calculations. The final formulas for the collective modes deduced from this approach coincide with the formulas obtained in the “quasilocalized particle approximation” by Kalman et al. [G. Kalman, V. Valtchinov, and K. I. Golden, Phys. Rev. Lett. 82 , 3124 (1999) ], and likewise the theory predicts the existence of gapped excitations in the charged channel, with the gap arising from electron-hole correlation. An immediate consequence of the gap is that the static density-density response function of the charged channel vanishes as q 2 for wave vector q → 0 , rather than linearly in q , as commonly expected. In this sense, the system is incompressible . This feature, which has no analog in the classical electron-hole plasma, is consistent with the existence of an excitonic ground state and implies the existence of a discontinuity in the chemical potential of electrons and holes when the numbers of electrons and holes are equal. It should be experimentally observable by monitoring the densities of electrons and holes in response to potentials that attempt to change these densities in opposite directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Determination of Vibrational Motions Driving Photoinduced Electron Transfer Reactions in Molecular Crystals and Organic Thin Films

The objective of this research is to develop an understanding of how nuclear motions can be used to drive and control photo-induced charge transfer and singlet fission reactions in molecular crystals and thin films. By following the structural evolution of reacting molecules and nanostructures on the timescale of their nuclear motion, we will determine what interplay of nuclear coordinates is most efficient in driving electron transfers, a necessary first step in most photovoltaic and photocatalytic processes. We will identify which nuclear coordinates effectively promote desirable electron transfer processes, or ineffectively dissipate photon energy into unwanted thermal energy, thus guiding the design and implementation of molecular systems tailored for high efficiency processes. Specifically, we aim to identify which nuclear coordinates are responsible for driving electron transfer and singlet fission reactions at different points along the reaction coordinate, particularly in regimes which deviate from Marcus theory predictions. We will do so by investigating systems with electron transfer and singlet fission occurring from non-thermalized states due to strong donor-acceptor electronic coupling. First, we will prove that specific vibrational modes are responsible for charge transfer processes in molecular crystals. Secondly, we will investigate how vibrational coherences and specific nuclear motions can be used to drive high yield singlet fission processes. Finally, we will determine how complex film morphology affects long-range charge transport, a key limiting factor in our ability to make gains in efficiency.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Synthesis of stiffened conical shells.

The development of a method to effect the automated minimum weight design of ring and stringer stiffened shells is presented. Membrane theory is used for the shell prebuckling analysis. The buckling analysis is based upon an arbitrary shell of revolution computer program. The structural analysis includes both buckling and yielding modes of failure. The synthesis involves the coupling of an exterior penalty function with a method for the unconstrained minimization of a function comprised of a sum of squares. Results of the application of the method to the design of the Viking Aeroshell cone are presented. The least weight Viking Aeroshell appears to be an all magnesium shell with ring stiffeners of hollow circular cross section. Because the method incorporates a general shell of revolution buckling analysis, it can be readily modified and applied to the design of any axisymmetrically loaded uniformly stiffened shell of revolution for which a membrane prebuckling solution exists.

Thornton, W. A.↗

Topological Superconductivity Based on Antisymmetric Spin–Orbit Coupling

Topological superconductivity (TSC) has drawn much attention for its fundamental interest and application in quantum computation. An outstanding challenge is the lack of intrinsic TSC materials with a p-wave pairing gap, which has led to the development of an effective p-wave theory of coupling s-wave gap with Rashba spin–orbit coupling (RSOC). However, the RSOC-strict mechanism and materials pose still both fundamental and practical limitations. Here, we generalize this theory to antisymmetric SOC (ASOC). Using k·p perturbation theory, we demonstrate that 2D crystals, with point groups of C 2 , C 4 , C 6 , C 2v , C 4v , C 6v , D 2 , D 4 , D 6 , S 4 , or D 2d , can all facilitate the desired ASOC. Remarkably, this enables us to discover 314 TSC candidates by screening 2D material databases, which are further confirmed by first-principles calculations of Majorana boundary modes and the topological invariant of the superconducting gap. As a result, our work fundamentally enriches TSC theory and greatly expands the classes of TSC materials for experimental exploration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Dissipation in open holography

We exploit the holographic realization of a conformal theory coupled to an external bath realized via a double trace deformation and its gravity dual in terms of transparent boundary conditions in order to map out some basic dissipative properties of this simple open holographic system. In particular, we determine the energy transmission coefficient across the boundary, discover a novel duality relating weak and strong coupling to the external bath, and quantify the dissipation in the system by working out the quasi normal modes.

AdS-CFT correspondence↗

Ion Heating and Flow Driven by an Instability Found in Plasma Couette Flow

Here, we present the first observation of instability in weakly magnetized, pressure dominated plasma Couette flow firmly in the Hall regime. Strong Hall currents couple to a low frequency electromagnetic mode that is driven by high-β (>1) pressure profiles. Spectroscopic measurements show heating (factor of 3) of the cold, unmagnetized ions via a resonant Landau damping process. A linear theory of this instability is derived that predicts positive growth rates at finite β and shows the stabilizing effect of very large β, in line with observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites

Layered halide perovskites have emerged as potential alternatives to three-dimensional (3D) halide perovskites due to their improved stability and larger material phase space, allowing fine tuning of structural, electronic, and optical properties. However, their charge carrier mobilities are significantly smaller than those of 3D halide perovskites, which has a considerable impact on their application in optoelectronic devices. Here, we employ state-of-the-art approaches to unveil the electron-phonon mechanisms responsible for the diminished transport properties of layered halide perovskites. Starting from a prototypical A M X 3 halide perovskite, we model the case of n = 1 and n = 2 layered structures and compare their electronic and transport properties to the 3D reference. The electronic and phononic properties are investigated within density functional theory (DFT) and density functional perturbation theory (DFPT), while transport properties are obtained via the Boltzmann transport equation. The vibrational modes contributing to charge carrier scattering are investigated and associated with polar-phonon scattering mechanisms arising from the long-range Fröhlich coupling and deformation-potential scattering processes. Our investigation reveals that the lower mobilities in layered systems primarily originate from the increased electronic density of states at the vicinity of the band edges, while the electron-phonon coupling strength remains similar. Such an increase is caused by the dimensionality reduction and the break in octahedra connectivity along the stacking direction. Our findings provide a fundamental understanding of the electron-phonon coupling mechanisms in layered perovskites and highlight the intrinsic limitations of the charge carrier transport in these materials. Published by the American Physical Society 2024

Cucco, Bruno (ORCID:0000000331564143)↗

Vibration and flutter of mistuned bladed-disk assemblies

An analytical model for investigating vibration and flutter of mistuned bladed disk assemblies is presented. This model accounts for elastic, inertial and aerodynamic coupling between bending and torsional motions of each individual blade, elastic and inertial couplings between the blades and the disk, and aerodynamic coupling among the blades. The disk was modeled as a circular plate with constant thickness and each blade was represented by a twisted, slender, straight, nonuniform, elastic beam with a symmetric cross section. The elastic axis, inertia axis, and the tension axis were taken to be noncoincident and the structural warping of the section was explicitly considered. The blade aerodynamic loading in the subsonic and supersonic flow regimes was obtained from two-dimensional unsteady, cascade theories. All the possible standing wave modes of the disk and traveling wave modes of the blades were included. The equations of motion were derived by using the energy method in conjunction with the assumed mode shapes for the disk and the blades. Continuities of displacement and slope at the blade-disk junction were maintained. The equations were solved to investigate the effects of blade-disk coupling and blade frequency mistuning on vibration and flutter. Results showed that the flexibility of practical disks such as those used for current generation turbofans did not have a significant influence on either the tuned or mistuned flutter characteristics. However, the disk flexibility may have a strong influence on some of the system frequencies and on forced response.

Kaza, K. R. V.↗

Vibration and flutter of mistuned bladed-disk assemblies

An analytical model for investigating vibration and flutter of mistuned bladed disk assemblies is presented. This model accounts for elastic, inertial and aerodynamic coupling between bending and torsional motions of each individual blade, elastic and inertial couplings between the blades and the disk, and aerodynamic coupling among the blades. The disk was modeled as a circular plate with constant thickness and each blade was represented by a twisted, slender, straight, nonuniform, elastic beam with a symmetric cross section. The elastic axis, inertia axis, and the tension axis were taken to be noncoincident and the structural warping of the section was explicitly considered. The blade aerodynamic loading in the subsonic and supersonic flow regimes was obtained from two-dimensional unsteady, cascade theories. All the possible standing wave modes of the disk and traveling wave modes of the blades were included. The equations of motion were derived by using the energy method in conjunction with the assumed mode shapes for the disk and the blades. Continuities of displacement and slope at the blade-disk junction were maintained. The equations were solved to investigate the effects of blade-disk coupling and blade frequency mistuning on vibration and flutter. Results showed that the flexibility of practical disks such as those used for current generation turbufans did not have a significant influence on either the tuned or mistuned flutter characteristics. However, the disk flexibility may have a strong influence on some of the system frequencies and on forced response.

Rao, K.↗

The Coordination Behaviour of Cu I Photosensitizers Bearing Multidentate Ligands Investigated by X-ray Absorption Spectroscopy

A systematic series of four novel homo- and heteroleptic CuI photosensitizers based on tetradentate 1,10-phenanthroline ligands of the type X^N^N^X containing two additional donor moieties in the 2,9-position (X=SMe or OMe) were designed. Their solid-state structures were assessed by X-ray diffraction. Cyclic voltammetry, UV-vis absorption, emission and X-ray absorption spectroscopy were then used to determine their electrochemical, photophysical and structural features in solution. Following, time-resolved X-ray absorption spectroscopy in the picosecond time scale, coupled with time-dependent density functional theory calculations, provided in-depth information on the excited state electron configurations. For the first time, a significant shortening of the Cu–X distance and a change in the coordination mode to a pentacoordinated geometry is shown in the excited states of the two homoleptic complexes. These findings are important with respect to a precise understanding of the excited state structures and a further stabilization of this type of photosensitizers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Generalizing Similarity Laws for Radio-Frequency Discharge Plasmas across Nonlinear Transition Regimes

We generalize similarity theory based on the scaling and solution invariance of the Boltzmann equation, coupled with the Poisson equation, and demonstrate similarity laws for radio-frequency (rf) discharge plasmas across three nonlinear transitional regimes, namely, the alpha-gamma mode transition, the stochastic-Ohmic-heating mode transition, and the bounce-resonance-heating mode transition. Fundamental plasma parameters, e.g., the electron power absorption, under similar discharge conditions are examined via fully kinetic particle-in-cell simulations, and electron-kinetic invariance is exemplified in similar rf discharge plasmas. The results unambiguously confirm the applicability of similarity laws for rf plasmas in extended operating regimes, and strengthen the foundations and framework of similarity physics with universality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effects of eddy initial conditions on nonlinear forcing of planetary scale waves by amplifying baroclinic eddies

The previous study of Young and Villere concerning growth of planetary scale waves forced by wave-wave interactions of amplifying intermediate scale baroclinic eddies is extended to investigate effects of different eddy initial conditions. A global, spectral, primitive equation model is used for the calculations. For every set of eddy initial conditions considered, growth rates of planetary modes are considerably greater than growth rates computed from linear instability theory for a fixed zonally independent basic state. However, values of growth rates ranged over a factor of 3 depending on the particular set of eddy initial conditions used. Nonlinear forcing of planetary modes via wave-wave coupling becomes more important than baroclinic growth on the basic state at small values of the intermediate-scale modal amplitudes. The relative importance of direct transfer of kinetic energy from intermediate scales of motion to a planetary mode, compared to baroclinic conversion of available potential energy to kinetic energy within that planetary mode, depends on the individual case. In all cases, however, the transfer of either kinetic or available potential energy to the planetary modes was accomplished principally by wave-wave transfer from intermediate scale eddies, rather than from the zonally averaged state. The zonal wavenumber 2 planetary mode was prominent in all solutions, even in those for which eddy initial conditions were such that a different planetary mode was selectively forced at the start. General characteristics of the structural evolution of the planetary wave components of total heat and momentum flux, and modal structures themselves, were relatively insensitive to variations in eddy initial conditions, even though quantitative details varied from case to case.

Young, Richard E.↗

Electron density measurement using a partially covered hairpin resonator in an inductively coupled plasma

Hairpin probes are used to determine electron densities via measuring the shift of the resonant frequency of the probe structure when immersed in a plasma. This manuscript presents new developments in hairpin probe hardware and theory that have enabled measurements in a high electron density plasma, up to approximately 10 12 cm -3 , corresponding to a plasma frequency of about 9 GHz. Hardware developments include the use of both quarter-wavelength and three-quarter-wavelength partially covered hairpin probes in a transmission mode together with an easily reproducible implementation of the associated microwave electronics using commercial off-the-shelf components. The three-quarter-wavelength structure is operated at its second harmonic with the purpose of measuring higher electron densities. New theory developments for interpreting the probe measurements include the use of a transmission line model to find an accurate relationship between the resonant frequency of the probe and the electron density, including effects of partially covering the probes with epoxy. Measurements are taken in an inductively coupled plasma sustained in argon at pressures below 50 mTorr. Results are compared with Langmuir probe and interferometry measurements.

47 OTHER INSTRUMENTATION↗

Manipulating Spin–Lattice Coupling in Layered Magnetic Topological Insulator Heterostructure via Interface Engineering

Induced magnetic order in a topological insulator (TI) can be realized either by depositing magnetic adatoms on the surface of a TI or engineering the interface with epitaxial thin film or stacked assembly of 2D van der Waals (vdW) materials. Herein, the observation of spin-phonon coupling in the otherwise non-magnetic TI Bi 2 Te 3 is reported, due to the proximity of FePS 3 (an antiferromagnet (AFM), T N ≈ 120 K), in a vdW heterostructure framework. Temperature-dependent Raman spectroscopic studies reveal deviation from the usual phonon anharmonicity originated from spin-lattice coupling at the Bi 2 Te 3 /FePS 3 interface at/below 60 K in the peak position (self-energy) and linewidth (lifetime) of the characteristic phonon modes of Bi 2 Te 3 (106 and 138 cm –1 ) in the stacked heterostructure. The Ginzburg-Landau (GL) formalism, where the respective phonon frequencies of Bi 2 Te 3 couple to phonons of similar frequencies of FePS 3 in the AFM phase, is adopted to understand the origin of the hybrid magneto-elastic modes. At the same time, the reduction of characteristic TN of FePS 3 from 120 K in isolated flakes to 65 K in the heterostructure, possibly due to the interfacial strain, which leads to smaller Fe-S-Fe bond angles as corroborated by computational studies using density functional theory (DFT). Besides, inserting hexagonal boron nitride within Bi 2 Te 3 /FePS 3 stacking regains the anharmonicity in Bi 2 Te 3 . As a result, controlling interfacial spin-phonon coupling in stacked heterostructure can have potential application in surface code spin logic devices.

36 MATERIALS SCIENCE↗

Superconductivity from the Slater mode: Application to KTaO 3 heterostructures

Superconductivity has been observed for the 2D electron gas (2DEG) at the interface of KTaO 3 with other oxides, with a transition temperature about an order of magnitude higher than its 3⁢𝑑 cousin SrTiO 3 . Here, the superconducting transition temperature is strongly dependent on the orientation of the interface. Motivated by this observation, we study pairing due to the exchange of the soft transverse optic phonon mode characteristic of quantum paraelectrics and use the resulting theory to comment on the nature of superconductivity of this 2DEG. We find (1) an orientation dependence consistent with experiment along with an anisotropic gap function, but (2) a BCS coupling constant that is smaller than needed and so must be augmented by contributions from other phonons to be consistent with the observed values of 𝑇 𝑐 .

Norman, M. R. [Argonne National Laboratory (ANL), ↗

Interplay of quantum information, thermodynamics, and gravity in the early Universe

Our interdisciplinary proposal brought together a unique team of researchers to tackle foundational questions on the quantum origins of the Universe and out-of-equilibrium quantum systems in general. The specific goals of our proposal were as follows. First, to develop a self-consistent quantum mechanical framework for the early Universe using an open system approach, with focus on non-Markovian vs. Markovian evolution of system modes and signatures in late-time observables. Second, to explore the use of quantum resource theory and thermodynamics techniques to understand the initial conditions of the Universe. Third, to in vestigate open quantum system dynamics in strongly-coupled qubit and oscillator systems, with focus on non-Markovian evolution, entanglement dynamics, and quantum backaction, including experimental real izations and implications for gravity. And fourth, to establish thermodynamics for chaotic quantum systems, with emphasis on dynamics of information scrambling and implications for black hole solutions in AdS/CFT and quantum gravity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Diffusion quantum Monte Carlo approach to the polaritonic ground state

Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications has recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of such polaritonic phenomena using ab initio approaches calls for new methodologies, leading to the reinvention of many commonly used electronic structure methods, such as Hartree-Fock, density functional, and coupled cluster theories. Here in this work, we explore the formally exact diffusion quantum Monte Carlo approach to obtain numerical solutions to the polaritonic ground state during the dissociation of the H 2 molecular system. Here, we examine various electron-nuclear-photon properties throughout the dissociation, such as changes to the minimum of the cavity Born-Oppenheimer surface, the localization of the electronic wave function, and the average mode occupation. Finally, we directly compare our results to that obtained with state-of-the-art, yet approximate, polaritonic coupled cluster approaches.

74 ATOMIC AND MOLECULAR PHYSICS↗

On the Virasoro six-point identity block and chaos

We study six-point correlation functions in two dimensional conformal field theory, where the six operators are grouped in pairs with equal conformal dimension. Assuming large central charge $c$ and a sparse spectrum, the leading contribution to this correlation function is the six-point Virasoro identity block - corresponding to each distinct pair of operators fusing into the identity and its descendants. We call this the star channel. One particular term in the star channel identity block is the stress tensor $SL(2,\mathbb{R})$ (global) block, for which we derive an explicit expression. In the holographic context, this object corresponds to a direct measure of nonlinear effects in pure gravity. We calculate additional terms in the star channel identity block that contribute at the same order at large $c$ as the global block using the novel theory of reparametrizations, which extends the shadow operator formalism in a natural way. We investigate these blocks' relevance to quantum chaos in the form of six-point scrambling in an out-of time ordered correlator. Interestingly, the global block does not contribute to the scrambling mode of this correlator, implying that, to leading order, six-point scrambling is insensitive to the three-point graviton coupling in the bulk dual. Finally, we compare our findings with a different OPE channel, called the comb channel, and find the same result for the chaos exponent in this decomposition.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗