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At least 415 records · Page 23

Strongly coupled $\mathrm{QFT}$ dynamics via $\mathrm{TQFT}$ coupling

We consider a class of quantum field theories and quantum mechanics, which we couple to $\mathbb{Z}$ N topological QFTs, in order to classify non-perturbative effects in the original theory. The $\mathbb{Z}$ N TQFT structure arises naturally from turning on a classical background field for a $\mathbb{Z}$ N 0- or 1-form global symmetry. In SU(N) Yang-Mills theory coupled to $\mathbb{Z}$ N TQFT, the non-perturbative expansion parameter is exp[-S I /N] = exp[-8π 2 /g 2 N] both in the semi-classical weak coupling domain and strong coupling domain, corresponding to a fractional topological charge configurations. To classify the non-perturbative effects in original SU(N) theory, we must use PSU(N) bundle and lift configurations (critical points at infinity) for which there is no obstruction back to SU(N). These provide a refinement of instanton sums: integer topological charge, but crucially fractional action configurations contribute, providing a TQFT protected generalization of resurgent semi-classical expansion to strong coupling. Monopole-instantons (or fractional instantons) on T 3 x $S^1_L$ can be interpreted as tunneling events in the ’t Hooft flux background in the PSU(N) bundle. The construction provides a new perspective to the strong coupling regime of QFTs and resolves a number of old standing issues, especially, fixes the conflicts between the large-N and instanton analysis. We derive the mass gap at θ = 0 and gaplessness at θ = π in $\mathbb{CP}$ 1 model, and mass gap for arbitrary θ in $\mathbb{CP}$ N-1 , N ≥ 3 on $\mathbb{R}$ 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Direct conversion of methane to aromatics and hydrogen via a heterogeneous trimetallic synergistic catalyst

Abstract Non-oxidative methane dehydro-aromatization reaction can co-produce hydrogen and benzene effectively on a molybdenum-zeolite based thermochemical catalyst, which is a very promising approach for natural-gas upgrading. However, the low methane conversion and aromatics selectivity and weak durability restrain the realistic application for industry. Here, a mechanism for enhancing catalysis activity on methane activation and carbon-carbon bond coupling has been found to promote conversion and selectivity simultaneously by adding platinum–bismuth alloy cluster to form a trimetallic catalyst on zeolite (Pt-Bi/Mo/ZSM-5). This bimetallic alloy cluster has synergistic interaction with molybdenum: the formed CH 3 * from Mo 2 C on the external surface of zeolite can efficiently move on for C-C coupling on the surface of Pt-Bi particle to produce C 2 compounds, which are the key intermediates of oligomerization. This pathway is parallel with the catalysis on Mo inside the cage. This catalyst demonstrated 18.7% methane conversion and 69.4% benzene selectivity at 710 °C. With 95% methane/5% nitrogen feedstock, it exhibited robust stability with slow deactivation rate of 9.3% after 2 h and instant recovery of 98.6% activity after regeneration in hydrogen. The enhanced catalytic activity is strongly associated with synergistic interaction with Mo and ligand effects of alloys by extensive mechanism studies and DFT calculation.

03 NATURAL GAS↗

DC Hall coefficient of the strongly correlated Hubbard model

The Hall coefficient is related to the effective carrier density and Fermi surface topology in non-interacting and weakly interacting systems. In strongly correlated systems, the relation between the Hall coefficient and single-particle properties is less clear. Clarifying this relation would give insight into the nature of transport in strongly correlated materials that lack well-formed quasiparticles. In this work, we investigate the DC Hall coefficient of the Hubbard model using determinant quantum Monte Carlo in conjunction with a recently developed expansion of magneto-transport coefficients in terms of thermodynamic susceptibilities. At leading order in the expansion, we observe a change of sign in the Hall coefficient as a function of temperature and interaction strength, which we relate to a change in the topology of the apparent Fermi surface. We also combine our Hall coefficient results with optical conductivity values to evaluate the Hall angle, as well as effective mobility and effective mass based on Drude theory of metals.

36 MATERIALS SCIENCE↗

Topological excitonic insulator with tunable momentum order

Correlated topological materials often maintain a delicate balance among physical symmetries. Many topological orders are symmetry protected, whereas most correlated phenomena arise from spontaneous symmetry breaking. Cases where symmetry breaking induces a non-trivial topological phase are rare. Here we demonstrate the presence of two such phases in Ta 2 Pd 3 Te 5 , where Coulomb interactions form excitons that condense below 100 K, one with zero and the other with finite momentum. We observed a full spectral bulk gap, which stems from exciton condensation. This topological excitonic insulator state spontaneously breaks mirror symmetries but involves a weak structural coupling. Scanning tunnelling microscopy shows gapless boundary modes in the bulk insulating phase. Their magnetic field response, together with theoretical modelling, indicates a topological origin. These observations establish Ta 2 Pd 3 Te 5 as a topological excitonic insulator in a three-dimensional crystal. Finally, our results manifest a unique sequence of topological exciton condensations in a bulk crystal, offering exciting opportunities to study critical behaviour and excitations.

36 MATERIALS SCIENCE↗

Breakdown of helical edge state topologically protected conductance in time-reversal-breaking excitonic insulators

Gapless helical edge modes are a hallmark of the quantum spin Hall effect. Protected by time-reversal symmetry, each edge contributes a quantized zero-temperature conductance quantum G 0 ≡ e 2 /h. However, the experimentally observed conductance in WT e2 decreases below G 0 per edge already at edge lengths around 100 nm, even in the absence of explicit time-reversal breaking due to an external field or magnetic impurities. Here we show how a time-reversal breaking excitonic condensate with a spin-spiral order that can form in WT e2 leads to the breakdown of conductance quantization. We perform Hartree-Fock calculations to compare time-reversal breaking and preserving excitonic insulators. Using these mean-field models we demonstrate via quantum transport simulations that weak nonmagnetic disorder reproduces the edge length scaling of resistance observed in the experiments. We complement this by analysis in the Luttinger liquid picture, shedding additional light on the mechanism behind the quantization breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Can Charge Transfer Across C─H⋅⋅⋅O Hydrogen Bonds Stabilize Oil Droplets in Water?

Oil-water emulsions resist aggregation due to the presence of negative charges at their surface that leads to mutual repulsion between droplets, but the molecular origin of oil charge is currently under debate. Although much evidence has suggested that ionic species must accumulate at the interface, an alternative perspective attributes the negative charge on the oil droplet to charge transfer of electron density from water to oil molecules. Although the charge transfer mechanism is consistent with the correct sign of oil charge, it is just as important to provide good estimates of the charge magnitude to explain emulsion stability and electrophoresis experiments. Here, we show using energy decomposition analysis that the amount of net flow of charge from water to oil is negligibly small due to nearly equal forward and backward charge transfer through weak oil-water interactions, such that oil droplets would be unstable and coalesce, contrary to experiment. The lack of charge transfer also explains why vibrational sum frequency scattering reports a blue shift in the oil C-H frequency when forming emulsions with water, which arises from Pauli repulsion due to localized confinement at the interface. Finally, unlike ions, neither charge transfer nor dynamic polarization can produce a finite conductivity needed to couple to electric fields that would explain electrophoretic mobility.

Zhao, Ruoqi↗

Tetragonal BaCoO 3 : A Co 4+ Ferromagnetic Mott Insulator

We report the stabilization of the metastable body-centered tetragonal (BCT) phase of BaCoO 3 (BCT-BaCoO 3 ) under high-pressure (15 GPa) and hightemperature (1200 °C) conditions using a mixture precursor. This double perovskite adopts the EuTiO 3 -type structure (space group I4/mcm), as confirmed by powder Xray diffraction and high-resolution STEM. X-ray photoelectron spectroscopy indicates a predominant Co 4+ oxidation state without detectable oxygen vacancies. Magnetization and heat capacity measurements reveal ferromagnetic ordering at T C ∼ 107 K, attributable to the BCT-BaCoO 3 phase. Above this temperature, the mixed-phase sample exhibits Curie−Weiss paramagnetism, a low-spin to high-spin crossover upon cooling, and a possible intermediate-spin state at elevated temperatures. Resistivity data indicates insulating behavior with weak magnetoresistance. DFT and DFT + DMFT calculations suggest that the insulating state originates from an orbitally selective transition sensitive to the nominal valence of the Co-d shell. The metastable BCT-BaCoO 3 phase cannot be retained in pure form at ambient pressure but can be stabilized by embedding it in a disordered mixture, offering a potential route to discover and preserve other high-pressure phases under ambient conditions.

Magnetic properties↗

Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5

Abstract During a band-gap-tuned semimetal-to-semiconductor transition, Coulomb attraction between electrons and holes can cause spontaneously formed excitons near the zero-band-gap point, or the Lifshitz transition point. This has become an important route to realize bulk excitonic insulators – an insulating ground state distinct from single-particle band insulators. How this route manifests from weak to strong coupling is not clear. In this work, using angle-resolved photoemission spectroscopy (ARPES) and high-resolution synchrotron x-ray diffraction (XRD), we investigate the broken symmetry state across the semimetal-to-semiconductor transition in a leading bulk excitonic insulator candidate system Ta 2 Ni(Se,S) 5 . A broken symmetry phase is found to be continuously suppressed from the semimetal side to the semiconductor side, contradicting the anticipated maximal excitonic instability around the Lifshitz transition. Bolstered by first-principles and model calculations, we find strong interband electron-phonon coupling to play a crucial role in the enhanced symmetry breaking on the semimetal side of the phase diagram. Our results not only provide insight into the longstanding debate of the nature of intertwined orders in Ta 2 NiSe 5 , but also establish a basis for exploring band-gap-tuned structural and electronic instabilities in strongly coupled systems.

36 MATERIALS SCIENCE↗

Quantum scars of bosons with correlated hopping

Abstract Recent experiments on Rydberg atom arrays have found evidence of anomalously slow thermalization and persistent density oscillations, which have been interpreted as a many-body analog of the phenomenon of quantum scars. Periodic dynamics and atypical scarred eigenstates originate from a “hard” kinetic constraint: the neighboring Rydberg atoms cannot be simultaneously excited. Here we propose a realization of quantum many-body scars in a 1D bosonic lattice model with a “soft” constraint in the form of density-assisted hopping. We discuss the relation of this model to the standard Bose-Hubbard model and possible experimental realizations using ultracold atoms. We find that this model exhibits similar phenomenology to the Rydberg atom chain, including weakly entangled eigenstates at high energy densities and the presence of a large number of exact zero energy states, with distinct algebraic structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Cryptic genetic structure and copy-number variation in the ubiquitous forest symbiotic fungus Cenococcum geophilum

Ectomycorrhizal (ECM) fungi associated with plants constitute one of the most successful symbiotic interactions in forest ecosystems. ECM support trophic exchanges with host plants and are important factors for the survival and stress resilience of trees. However, ECM clades often harbour morpho-species and cryptic lineages, with weak morphological differentiation. How this relates to intraspecific genome variability and ecological functioning is poorly known. Here, we analysed 16 European isolates of the ascomycete Cenococcum geophilum, an extremely ubiquitous forest symbiotic fungus with no known sexual or asexual spore-forming structures but with a massively enlarged genome. We carried out whole-genome sequencing to identify single-nucleotide polymorphisms. We found no geographic structure at the European scale but divergent lineages within sampling sites. Evidence for recombination was restricted to specific cryptic lineages. Lineage differentiation was supported by extensive copy-number variation. Finally, we confirmed heterothallism with a single MAT1 idiomorph per genome. Synteny analyses of the MAT1 locus revealed substantial rearrangements and a pseudogene of the opposite MAT1 idiomorph. Our study provides the first evidence for substantial genome-wide structural variation, lineage-specific recombination and low continent-wide genetic differentiation in C. geophilum. Our study provides a foundation for targeted analyses of intra-specific functional variation in this major symbiosis.

54 ENVIRONMENTAL SCIENCES↗

Generalized analytical and numerical modeling of optical second harmonic generation in anisotropic crystals and complex heterostructures using #SHAARP package

Optical second harmonic generation (SHG) is a nonlinear optical effect widely used for nonlinear optical microscopy and laser frequency conversion. The closed-form analytical solution of the nonlinear optical responses is essential for evaluating the optical responses of new materials whose optical properties are unknown a priori. Many approximations have therefore been employed in the existing analytical approaches, such as slowly varying approximation, weak reflection of the nonlinear polarization, transparent medium, high crystallographic symmetry, Kleinman symmetry, easy crystal orientation along a high-symmetry direction, phase matching conditions and negligible interference among nonlinear waves, which may lead to large errors in the reported material properties. To avoid these approximations, here we have developed an open-source package named Second Harmonic Analysis of Anisotropic Rotational Polarimetry (#SHAARP) for single interface (si) and in multilayers (ml) for homogeneous crystals. The reliability and accuracy are established by experimentally benchmarking with both the SHG polarimetry and Maker fringes predicted from the package using standard materials. SHAARP.si and SHAARP.ml are available through GitHub https://github.com/Rui-Zu/SHAARP and https://github.com/bzw133/SHAARP.ml, respectively.

complex systems↗

Using post-processing heat treatments to elucidate precipitate strengthening of additively manufactured superalloy 718

The poor machinability and extensive work hardening of Ni-based superalloys makes additive manufacturing an attractive option for producing geometrically complex components with distinct microstructures. Although previous studies show recovery of high strength at room temperature, very few studies demonstrate successful properties at elevated temperatures required for industrial applications. Here, the objectives of this study are to present a post-build heat treatment for high strength across a wide temperature range, determine the strength contribution of nanoscale precipitating phases to the overall mechanical properties of superalloy 718, and from these, provide a comprehensive microstructure-property relationship for wrought and AM 718 to guide efforts to simulate the properties of AM components. Laser powder bed fusion–produced superalloy 718 was characterized at multiple length scales using scanning electron microscopy and transmission electron microscopy in the as-built condition and with multiple heat treatments designed to form combinations of γ', γ", and δ precipitates. Uniaxial tensile tests performed from room temperature to 600 °C on subsize specimens determined the yield strength, elastic modulus, ultimate tensile strength, fracture stress, and uniform elongation. Precipitates in this work proved to be weak barriers to dislocation motion through a dispersed barrier model, but they provided strength to the alloy through their consistent high density. The relative contribution to the yield strength from γ" remained consistent between 48% and 57% of the total strength up to 600 °C, the primary influence on the high temperature strength of superalloy 718. The strength factors for γ" and δ precipitates were found to trend inversely with tensile test temperature and may be attributable to the differences in precipitate coherency. A post-build heat treatment is recommended to maintain high strength at elevated temperatures. A quantitative microstructure-property relationship, dependent on precipitate size, density, and morphology, was derived and can estimate the yield strength across a wide temperature range applicable to the operational regimes for superalloy 718.

36 MATERIALS SCIENCE↗

Formation of Vertically Oriented Channels during Calcination of Surfactant-Templated Titania-Doped Mesoporous Silica Thin Films

Here, the mesoporous structure development during calcination of titania-doped mesoporous silica thin films is characterized by in situ grazing-incidence small angle x-ray scattering (GISAXS). Varying amounts of titania (≤ 6 mol%) are incorporated in cetyltrimethylammonium bromide (CTAB) templated film by two methods in this study: dispersion of titania in the silica matrix, and fixing titania at the pore surface by complexation of the titania precursor with a sugar-based co-surfactant, dodecyl maltoside (C 12 G 2 ). Before calcination, films templated with only CTAB display a mesoporous structure with a mixture of in-plane 2D hexagonal and randomly oriented porous structure, while C 12 G 2 -complexed film possessed randomly oriented mesostructure only. Both methods yield a final structure of hexagonal close-packed pores orthogonally oriented to the substrate after calcination at 500 °C. This is attributed to weak Si-O-Ti bonds which allow sintering to occur at 500 °C, combined with unidirectional thermal contraction of the film in the vertical direction. Anisotropic stress and annealing of the films allows the randomly oriented pores to merge vertically and form channels with pore diameter of 2.3 ± 0.3 nm. Titania doping greater than 1% is required for this transformation in films with no C 12 G 2 surfactant used while the transformation was observed for films with C 12 G 2 complexation even at low (0.005%) titania doping, perhaps accentuated by orientational disorder introduced by the sugar surfactant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Excitonic Mott insulator in a Bose-Fermi-Hubbard system of moiré WS 2 /WSe 2 heterobilayer

Understanding the Hubbard model is crucial for investigating various quantum many-body states and its fermionic and bosonic versions have been largely realized separately. Recently, transition metal dichalcogenides heterobilayers have emerged as a promising platform for simulating the rich physics of the Hubbard model. In this work, we explore the interplay between fermionic and bosonic populations, using a WS 2 /WSe 2 heterobilayer device that hosts this hybrid particle density. We independently tune the fermionic and bosonic populations by electronic doping and optical injection of electron-hole pairs, respectively. This enables us to form strongly interacting excitons that are manifested in a large energy gap in the photoluminescence spectrum. The incompressibility of excitons is further corroborated by observing a suppression of exciton diffusion with increasing pump intensity, as opposed to the expected behavior of a weakly interacting gas of bosons, suggesting the formation of a bosonic Mott insulator. We explain our observations using a two-band model including phase space filling. Our system provides a controllable approach to the exploration of quantum many-body effects in the generalized Bose-Fermi-Hubbard model.

36 MATERIALS SCIENCE↗

Scattering of Magnons at Graphene Quantum-Hall-Magnet Junctions

Motivated by recent nonlocal transport studies of quantum-Hall-magnet (QHM) states formed in monolayer graphene’s N = 0 Landau level, here we study the scattering of QHM magnons by gate-controlled junctions between states with different integer filling factors ν . For the ν = 1 | – 1 | 1 geometry we find that magnons are weakly scattered by electric potential variation in the junction region, and that the scattering is chiral when the junction lacks a mirror symmetry. For the ν = 1 | 0 | 1 geometry, we find that kinematic constraints completely block magnon transmission if the incident angle exceeds a critical value. Our results explain the suppressed nonlocal–voltage signals observed in the ν = 1 | 0 | 1 case. We use our theory to propose that valley waves generated at ν = – 1 | 1 junctions and magnons can be used in combination to probe the spin or valley flavor structure of QHM states at integer and fractional filling factors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Parity- and Time-Reversal-Violating Nuclear Forces

Parity-violating and time-reversal conserving (PVTC) and parity-violating and time-reversal-violating (PVTV) forces in nuclei form only a tiny component of the total interaction between nucleons. The study of these tiny forces can nevertheless be of extreme interest because they allow one to obtain information on fundamental symmetries using nuclear systems. The PVTC interaction derives from the weak interaction between the quarks inside nucleons and nuclei, therefore the study of PVTC effects opens a window on the quark-quark weak interaction. The PVTV interaction is sensitive to more exotic interactions at the fundamental level, in particular to strong CP violation in the Standard Model Lagrangian, or even to exotic phenomena predicted in various beyond-the-Standard-Model scenarios. The presence of these interactions can be revealed either by studying various asymmetries in polarized scattering of nuclear systems, or by measuring the presence of non-vanishing permanent electric dipole moments of nucleons, nuclei and diamagnetic atoms and molecules. In this contribution, we review the derivation of the nuclear PVTC and PVTV interactions within various frameworks. We focus in particular on the application of chiral effective field theory, which allows for a more strict connection with the fundamental interactions at the quark level. We investigate PVTC and PVTV effects induced by these potentials on several few-nucleon observables, such as the longitudinal asymmetries in proton-proton scattering and the 3 He($\vec{n}$,p) 3 H reaction, the radiative neutron-proton capture, and the electric dipole moments of the deuteron and the trinucleon system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.

36 MATERIALS SCIENCE↗

Local Environment of Superoxide Radical Formed on the TiO 2 Surface Produced From Ti(OiPr) 4 Exposed to H 2 O 2

A selective heterogeneous catalyst with the superoxide anion O 2 •– stable at room temperature, generated by treating Ti(OR) 4 (R=iPr, nBu) with H 2 O 2 , was previously reported and used for the oxidation of organic compounds. Furthermore, it was proposed that exceptional stability of the O 2 •– is resulted from its stabilization near Ti +4 cation on the TiO 2 surface with participation of water molecules and/or OH groups. In this article, we performed high-resolution pulsed EPR study on the O 2 •– in this catalyst with the aim to obtain quantitative information about its interactions with the surrounding molecules. Our data has shown that the O 2 •– is involved in weak hyperfine interactions with protons in the nearest environment, which do not exceed a value of 2 MHz. It corresponds to an Os…H distance of ≥ 3 Å that exclude the formation of hydrogen bonds. The analysis of possible structures of O 2 •– adsorption on TiO 2 surface taking into account our results and lack of radical mobility at room temperature previously observed in EPR spectra led us to suggest that the O 2 •– is stabilized in the form of superoxo bridge coordinated with two titanium atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗