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At least 1,441 records · Page 80

Spectroscopy of Twisted Bilayer Graphene Correlated Insulators

Here we analytically compute the scanning tunneling microscopy (STM) signatures of integer-filled correlated ground states of the magic angle twisted bilayer graphene (TBG) narrow bands. After experimentally validating the strong-coupling approach at ± 4 electrons/moiré unit cell, we consider the spatial features of the STM signal for 14 different many-body correlated states and assess the possibility of Kekulé distortion (KD) emerging at the graphene lattice scale. Remarkably, we find that coupling the two opposite graphene valleys in the intervalley-coherent (IVC) TBG insulators does not always result in KD. As an example, we show that the Kramers IVC state and its nonchiral U(4) rotations do not exhibit any KD, while the time-reversal-symmetric IVC state does. Our results, obtained over a large range of energies and model parameters, show that the STM signal and Chern number of a state can be used to uniquely determine the nature of the TBG ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Measurement of the Λ$^+_c$ Lifetime

An absolute measurement of the Λ$^+_c$ lifetime is reported using Λ$^+_c → pK^– π^+$ decays in events reconstructed from data collected by the Belle II experiment at the SuperKEKB asymmetric-energy electron-positron collider. The total integrated luminosity of the data sample, which was collected at center-of-mass energies at or near the $\textit{Υ}(4S)$ resonance, is 207.2 fb –1 . The result, $τ(Λ^+_c)$ = 203.20 ± 0.89 ± 0.77 fs , where the first uncertainty is statistical and the second

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles

The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular, how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here, we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. In this study, we find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and, while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized

74 ATOMIC AND MOLECULAR PHYSICS↗

Search for an Invisible Z ' in a Final State with Two Muons and Missing Energy at Belle II

The $L_μ – L_τ$ extension of the standard model predicts the existence of a lepton-flavor-universality-violating Z' boson that couples only to the heavier lepton families. We search for such a Z' through its invisible decay in the process $e^+e^– → μ^+μ^–$Z'. We use a sample of electron-positron collisions at a center- of-mass energy of 10.58 GeV collected by the Belle II experiment in 2019-2020, corresponding to an integrated luminosity of 79.7 fb –1 . We find no excess over the expected standard-model background. We set 90%-confidence-level upper limits on the cross section for this process as well as on the coupling of the model, which ranges from 3 × 10 –3 at low Z' masses to 1 at Z' masses of 8 GeV=$c^2$.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Seeding the Electrothermal Instability through a Three-Dimensional, Nonlinear Perturbation

Electrothermal instability plays an important role in applications of current-driven metal, creating striations (which seed the magneto–Rayleigh-Taylor instability) and filaments (which provide a more rapid path to plasma formation). However, the initial formation of both structures is not well understood. Here, simulations show for the first time how a commonly occurring isolated defect transforms into the larger striation and filament, through a feedback loop connecting current and electrical conductivity. Simulations have been experimentally validated using defect-driven self-emission patterns.

42 ENGINEERING↗

Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene

We use the topological heavy fermion (THF) model and its Kondo lattice (KL) formulation to study the possibility of a symmetric Kondo (SK) state in twisted bilayer graphene. Via a large-N approximation, we find a SK state in the KL model at fillings v = 0,±1,±2 where a KL model can be constructed. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at v = 0,±1,±2,±3 we also find a similar symmetric state that is adiabatically connected to the symmetric Kondo state. We study the stability of the symmetric state by comparing its energy with the ordered (symmetry-breaking) states found in [H. Hu et al., Phys. Rev. Lett. 131, 026502 (2023)., Z.-D. Song and B. A. Bernevig, Phys. Rev. Lett. 129, 047601 (2022).] and find the ordered states to have lower energy at v = 0,±1,±2. However, moving away from integer fillings by doping the light bands, our mean-field calculations find the energy difference between the ordered state and the symmetric state to be reduced, which suggests the loss of ordering and a tendency toward Kondo screening. In order to include many-body effects beyond the mean-field approximation, we also performed dynamical mean-field theory calculations on the THF model in the nonordered phase. The spin susceptibility follows a Curie behavior at v = 0,±1,±2 down to ~2 K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At noninteger filling v = ±0.5,±0.8,±1.2 dynamical mean-field theory shows deviations from a 1/T susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Lastly, we study the effect of a C 3⁢z -rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C 3⁢z symmetry) can be stabilized at sufficiently large strain at v = 0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at noninteger fillings or by applying strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Resonant Ultrasound Spectroscopy for Irregularly Shaped Samples and Its Application to Uranium Ditelluride

Resonant ultrasound spectroscopy (RUS) is a powerful technique for measuring the full elastic tensor of a given material in a single experiment. Previously, this technique was practically limited to regularly shaped samples such as rectangular parallelepipeds, spheres, and cylinders [W. M. Visscher et al. J. Acoust. Soc. Am. 90, 2154 (1991)]. We demonstrate a new method for determining the elastic moduli of irregularly shaped samples, extending the applicability of RUS to a much larger set of materials. Here, we apply this new approach to the recently discovered unconventional superconductor UTe 2 and provide its elastic tensor at both 300 and 4 kelvin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

GPU-Accelerated Analytic Simulation of Sparse Ionization Signal Formation in Pixelated Projection Detector

This paper presents a GPU-accelerated simulation package, TRED, for next-generation neutrino detectors with pixelated charge readout, leveraging community-driven software ecosystems to ensure adaptability and extensibility. We introduce two generic contributions: (i) an effective-charge representation based on Gaussian quadrature rules, in which the linear- interpolation factors for the field response inside each voxel are absorbed into the effective charge, and (ii) a sparse, block- binned tensor representation that enables efficient FFT-based computation of induced signals on readout electrodes for sparsely activated detector volumes. The former captures structure inside a voxel without dense sampling, while the latter achieves low memory usage and scalable runtime, as demonstrated in bench- mark studies. The underlying data representation is applicable to large-scale detectors and to other computational problems involving sparse activity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Study of Shock Formation Parameters With Drive Conditions in Magnetically Accelerated Plasma Flows

We present experimental data regarding the formation of high-energy-density shocks in magnetically accelerated plasma flows using pulsed power drivers. We quantify the flow velocity and temperature of the ablated plasma using optical Thomson scattering and gated emission imaging across two different generators. We show that, regardless of the drive parameters, the plasma flows show continuous acceleration over centimeter spatial scales, in line with trends in published simulation work. When stationary targets are placed in these supersonic flows, bow-shock formation is observed at all drive parameters in a range of materials. In the higher density flow generated on the 1-MA COBRA generator at Cornell University, heating of the upstream flow ahead of the shock is observed and quantified, which is not observed at the lower density flow on the 0.2-MA Bertha driver at UC San Diego. Here, when combined with previous work on the XP generator at Cornell, we can show that these three experimental setups allow control of the effect of radiation loss and upstream absorption on the formation of the bow shock.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Many-body effects for the Mg 2s XPS of MgO

The energy separation of the higher lying cation XPS binding energies, BEs, for MgO is examined. It is shown that the Hartree–Fock BEs overestimate the separation of the Mg BE(2s) and BE(2p), because an important many-body effect is neglected in the determination of the Hartree–Fock BEs. Once the many-body effect is taken into account, there is good agreement between theory and the XPS measurement. The character of this atomic many-body effect is established in terms of a nearly degenerate configuration that is needed to describe the wavefunction when an Mg 2s electron is ionized. Further, the results provide additional evidence of the ionic character of the MgO crystal. Given the atomic character of the many-body effect, it is likely to apply also to the BE separations of other closed shell oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular dynamics study of silicon atomic layer etching by chlorine gas and argon ions

Classical molecular dynamics (MD) is used to simulate atomic layer etching processes of silicon by alternating exposure to chlorine gas and argon ions. In order to validate our model, a rigorous comparison is done with ion beam experiments found in the literature [Park et al., Jpn. J. Appl. Phys. 44, 389 (2005)]. Here it is shown that the etch per cycle (EPC) as a function of argon ion energy from simulations is in quantitative agreement with experimental results if the correct argon ion fluence is used in the simulations. The EPC as a function of ion irradiation time and amount of chlorine exposure also show good agreement with the experiment. The MD simulations also show the formation of an amorphous silicon region with chlorine atoms mixed uniformly throughout following ion bombardment. Finally, the etch products during the ion irradiation step are analyzed and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Modification of a force field for molecular dynamics simulations of silicon etching by chlorine atoms

Here, a modified classical molecular dynamics (MD) force field is presented for the interaction between silicon (Si) and chlorine (Cl). The original version of the force field is shown to significantly overestimate the probability of Si etching by thermal Cl atoms. However, the modified force field corrects this problem and results in generally good agreement with experimental data. Further, it is shown that while the modification of the force field improves the prediction of Si spontaneous etching with Cl atoms, it does not degrade predictions of atomic-layer etching of Si with Cl[Formula: see text] molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dynamics of plasma atomic layer etching: Molecular dynamics simulations and optical emission spectroscopy

Atomic layer etching is intrinsically dynamic as it involves sequential and repeated exposures of a surface to be etched with different species at different energies. The composition and structure of the near surface region change in both time and depth. Full understanding of this process requires resolving both temporal and spatial variations. In this work, we consider silicon (Si) atomic layer etching (ALE) by alternating exposure to chlorine gas (Cl 2 ) and argon ions (Ar + ). Molecular dynamics (MD) simulations are compared to experimental measurements with the aim of better understanding the dynamics of ALE and to test the simulation procedure. The simulations help to more fully interpret the experimental measurements. Further, optical emission measured just above the surface being etched can be related to etch products and can, therefore, be directly compared to simulation predictions. The simulations capture the measured initial product distribution leaving the surface and match the measured etch per cycle reasonably well. While simulations demonstrate the importance of ion-induced surface damage and mixing into a layer below the surface, the depth of which depends mainly on ion energy, the experiments suggest there is more Cl mixed into the layer than the MD procedure predicts.

74 ATOMIC AND MOLECULAR PHYSICS↗