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At least 721 records · Page 40

Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simultaneous analysis of the Ballik-Ramsay and Phillips systems of C{sub 2} and observation of forbidden transitions between singlet and triplet states

6229 lines of the Ballik-Ramsay system (b{sup 3}Σ{sub g}{sup −}–a{sup 3}Π{sub u}) and the Phillips system (A{sup 1}Π{sub u}–X{sup 1}Σ{sub g}{sup +}) of C{sub 2} up to v = 8 and J = 76, which were taken from the literature or assigned in the present work, were analyzed simultaneously by least-squares fitting with 82 Dunham-like molecular parameters and spin-orbit interaction constants between the b{sup 3}Σ{sub g}{sup −} and X{sup 1}Σ{sub g}{sup +} states with a standard deviation of 0.0037 cm{sup −1} for the whole data set. As a result of the deperturbation analysis, the spin-orbit interaction constant A{sub bX} was determined as 6.333(7) cm{sup −1} and the energy difference between the X{sup 1}Σ{sub g}{sup +} and a{sup 3}Π{sub u} states was determined as 720.008(2) cm{sup −1} for the potential minima or 613.650(3) cm{sup −1} for the v = 0 levels with Merer and Brown’s N{sup 2} Hamiltonian for {sup 3}Π states, which is about 3.3 cm{sup −1} larger than the previously determined value. Due to this sizable change, a new energy-level crossing was found at J = 2 for v = 3 (F{sub 1}) of b{sup 3}Σ{sub g}{sup −} state and v = 6 of X{sup 1}Σ{sub g}{sup +} state, where the strong interaction causes a nearly complete mixing of the wave functions of the b{sup 3}Σ{sub g}{sup −} and X{sup 1}Σ{sub g}{sup +} states and the forbidden transitions become observable. Using the predictions of our deperturbation analysis, we were able to identify 16 forbidden transitions between the singlet and triplet states at the predicted frequencies with the expected intensities, which verifies our value for the energy difference between the X{sup 1}Σ{sub g}{sup +} and a{sup 3}Π{sub u} states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Colorless top partners, a 125 GeV Higgs boson, and the limits on naturalness

Theories of physics beyond the Standard Model that address the hierarchy problem generally involve top partners, new particles that cancel the quadratic divergences associated with the Yukawa coupling of the Higgs to the top quark. With extensions of the Standard Model that involve new colored particles coming under strain from collider searches, scenarios in which the top partners carry no charge under the strong interactions have become increasingly compelling. Although elusive for direct searches, these theories predict modified couplings of the Higgs boson to the Standard Model particles. This results in corrections to the Higgs production and decay rates that can be detected at the Large Hadron Collider (LHC) provided the top partners are sufficiently light, and the theory correspondingly natural. In this paper we consider three theories that address the little hierarchy problem and involve colorless top partners, specifically the Mirror Twin Higgs, Folded Supersymmetry, and the Quirky Little Higgs. For each model we investigate the current and future bounds on the top partners, and the corresponding limits on naturalness, that can be obtained from the Higgs program at the LHC. Here, we conclude that the LHC will not be able to strongly disfavor naturalness, with mild tuning at the level of about one part in ten remaining allowed even with 3000 fb$^{-1}$ of data at 14 TeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Lignin-Based Polyurethanes from Unmodified Kraft Lignin Fractionated by Sequential Precipitation

In this work, lignin-based polyurethanes were synthesized from three unmodified softwood Kraft lignin fractions as the primary hydroxyl group providers which constituted >40% of the polymeric materials. High-, medium-, and low-molecular-weight Kraft lignin fractions were prepared by sequential precipitation from the acetone–methanol cosolvent by adding hexane as an antisolvent. A polyether, poly(ethylene glycol), and a polyester, poly(trimethylene glutarate), were selected as secondary polyols to form the soft segments in the lignin-based network. At a fixed NCO/OH ratio (1:1), the effects of lignin macromolecular features and their intermolecular interactions with the secondary polyols on mechanical and thermal properties of the lignin-based polyurethanes were investigated by tensile tests, DMA, SEM, and TGA. Because of the unique association behavior of macromolecular lignin, the sequential precipitation method was able to produce Kraft lignin fractions possessing very high molecular weights. The morphological study showed that the polyurethane network was assembled by cross-linking nanosized lignin complexes through urethane links. It was discovered that the mechanical properties of the lignin-based polyurethanes can be tuned by lignin molecular weight and the incorporation of a secondary polyol. Compared to poly(trimethylene glutarate), poly(ethylene glycol) interacts strongly with associated lignin complexes through hydrogen bonding. It promoted dissociation of the lignin complexes and consequently improved reactivity between lignin and diisocyanate. Moreover, at PEG/lignin = 1:4 (w/w), the soft segments formed by PEG enhanced the stiffness of the lignin-based polyurethanes; when the PEG content was increased to PEG/lignin = 2:3 (w/w), plastic deformation can be observed for the stress–strain curves of all corresponding lignin-based polyurethanes.

36 MATERIALS SCIENCE↗

An experiment to verify that the weak interactions satisfy the strong equivalence principle

The construction of a clock based on the beta decay process is proposed to test for any violations by the weak interaction of the strong equivalence principle bu determining whether the weak interaction coupling constant beta is spatially constant or whether it is a function of gravitational potential (U). The clock can be constructed by simply counting the beta disintegrations of some suitable source. The total number of counts are to be taken a measure of elapsed time. The accuracy of the clock is limited by the statistical fluctuations in the number of counts, N, which is equal to the square root of N. Increasing N gives a corresponding increase in accuracy. A source based on the electron capture process can be used so as to avoid low energy electron discrimination problems. Solid state and gaseous detectors are being considered. While the accuracy of this type of beta decay clock is much less than clocks based on the electromagnetic interaction, there is a corresponding lack of knowledge of the behavior of beta as a function of gravitational potential. No predictions from nonmetric theories as to variations in beta are available as yet, but they may occur at the U/sg C level.

Eby, P. B.↗

Machine learning to alleviate Hubbard-model sign problems

Lattice Monte Carlo calculations of interacting systems on nonbipartite lattices exhibit an oscillatory imaginary phase known as the phase or sign problem, even at zero chemical potential. One method to alleviate the sign problem is to analytically continue the integration region of the state variables into the complex plane via holomorphic flow equations. For asymptotically large flow times, the state variables approach manifolds of constant imaginary phase known as Lefschetz thimbles. Furthermore, flowing such variables and calculating the ensuing Jacobian is a computationally demanding procedure. In this paper, we demonstrate that neural networks can be trained to parametrize suitable manifolds for this class of sign problem and drastically reduce the computational cost for different severely afflicted small volume systems. In particular, we apply our method to the Hubbard model on the triangle and tetrahedron, both of which are nonbipartite. At strong interaction strengths and modest temperatures, the tetrahedron suffers from a severe sign problem that cannot be overcome with standard reweighting techniques, while it quickly yields to our method. We benchmark our results with exact calculations and comment on future directions of this work.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Autonomous stabilizer for incompressible photon fluids and solids

In this work, we suggest a simple approach to populate photonic quantum materials at nonzero chemical potential and near-zero temperature. Taking inspiration from forced evaporation in cold-atom experiments, the essential ingredients for our low-entropy thermal reservoir are (a) interparticle interactions and (b) energy-dependent loss. The resulting thermal reservoir may then be coupled to a broad class of Hamiltonian systems to produce low-entropy quantum phases. We present an idealized picture of such a reservoir, deriving the scaling of reservoir entropy with system parameters, and then propose several practical implementations using only standard circuit quantum electrodynamics tools, and extract the fundamental performance limits. Finally, we explore, both analytically and numerically, the coupling of such a thermalizer to the paradigmatic Bose-Hubbard chain, where we employ it to stabilize an n=1 Mott phase. In this case, the performance is limited by the interplay of dynamically arrested thermalization of the Mott insulator and finite heat capacity of the thermalizer, characterized by its repumping rate. This work explores an approach to preparation of quantum phases of strongly interacting photons, and provides a potential route to topologically protected phases that are difficult to reach through adiabatic evolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Role of African Easterly Wave on Dust Transport and the Interaction Between Saharan Dust Layer and Atlantic ITCZ During Boreal Summer

Saharan dust outbreaks not only transport large amount of dust to the northern Atlantic Ocean, but also alter African easterly jet and wave activities along the jet by changing north-south temperature gradient. Recent modeling and observational studies show that during periods of enhance outbreaks, rainfall on the northern part of ITCZ increases in conjunction with a northward shift of ITCZ toward the dust layer. In this paper, we study the radiative forcing of Saharan dust and its interactions with the Atlantic Inter-tropical Convergence Zone (ITCZ), through African easterly waves (AEW), African easterly jet (AEJ), using the Terra/Aqua observations as well as MERRA data. Using band pass filtered EOF analysis, we find that African easterly waves propagating westward along two principal tracks, centered at 15-25N and 5-10N respectively. The easterly waves in the northern track are slower, with propagation speed of 9 ms-1, and highly correlated with major dust outbreak over North Africa. On the other hand, easterly waves along the southern track are faster with propagating speed of 10 ms-1, and are closely tied to rainfall/cloud variations along the Atlantic ITCZ. Dust transport along the southern track leads rainfall/cloud anomalies in the same region by one or two days, suggesting the southern tracks of dust outbreak are regions of strong interaction between Saharan dust layer and Atlantic ITCZ. Possible linkage between two tracks of easterly waves, as well as the long-term change of easterly wave activities and dust outbreaks, are also discussed.

Kim, Kyu-Myong↗

The visible laser absorption property of chromium-doped polyvinyl alcohol films: synthesis, optical and dielectric properties

New films for visible laser filter were fabricated from poly(vinyl alcohol), PVA, and various levels of chrome(III) chloride, CrCl{sub 3}, by a known simple process named casting. The structure order degree, complex interaction, as well as optical filtering characteristic of the PVA + xCrCl{sub 3} (x = 0.037, 0.37, 3.7, 18.5 and 37 wt%) samples were investigated via the diffraction of the X-ray, Fourier transform infrared spectroscopy and UV/Vis/NIR spectrum, respectively, while the behavior of optical limiting was tested by set-up laser limiting measurement. The increment of Cr{sup 3+}-doping level in the PVA gives some results as, (I) a marked increase in the degree of random structure of the samples, and (II) two clearly absorption peaks are seen around 428 nm and 608 nm with a progressive increase in the intensity and a slight shift to a higher wavelength. (III) Three distinguished energy gaps were clearly observed, as well as, (IV) the dielectric spectroscopy of the samples was decreased with increasing the Cr{sup 3+}-doping, which contributes to the strong interaction among the mixtures. Furthermore, at concentrations above 0.37 wt% of Cr{sup 3+}-doping, a notable decrease in the output detected laser power was observed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Full commuting projector Hamiltonians of interacting symmetry-protected topological phases of fermions

In this work, using the decorated domain wall procedure, we construct finite-depth local unitaries that realize fermionic symmetry-protected topological (SPT) phases. This results in explicit full commuting projector Hamiltonians, where "full" implies the fact that the ground state as well as all excited states of these Hamiltonians realize the nontrivial SPT phase. We begin by constructing explicit examples of 1+1D phases protected by the symmetry group G =$\mathbb{Z}_2^T$×$\mathbb{Z}_2^F$, which also has a free fermion realization in class BDI, and by the symmetry group G =$\mathbb{Z}_4$×$\mathbb{Z}_4^F$, which does not. We then turn to 2+1D, and construct the square roots of the Levin-Gu bosonic SPT phase, protected by $\mathbb{Z}_2$×$\mathbb{Z}_2^F$ symmetry, in a concrete model of fermions and spins on the triangular lattice. Edge states and the anomalous symmetry action on them are explicitly derived. Although this phase has a free fermion representation as two copies of p + ip superconductors combined with their p - ip counterparts with a different symmetry charge, the full set of commuting projectors is only realized in the strongly interacting version, which also implies that it admits a many-body localized realization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Road to Precision: Extraction of the Specific Shear Viscosity of the Quark-Gluon Plasma

For a few fleeting moments after the Big Bang the universe was filled with an astonishingly hot and dense soup known as the Quark-Gluon Plasma (QGP), a precursor to the matter we observe today that consisted of elementary particles. While this Quark-Gluon Plasma also contained leptons and weak gauge bosons, its transport properties were dominated by the strong interaction between quarks and gluons. Utilizing the most powerful particle accelerators, physicists now conduct head-on collisions between heavy ions, such as gold or lead nuclei, to recreate conditions that existed at the birth of the universe. The most striking discovery in relativistic heavy-ion collisions is that the hot and dense matter created during the collisions behaves like an almost perfect (inviscid) liquid, meaning that it can be characterized by a very small shear viscosity (η) to entropy density (s) ratio (or, “specific shear viscosity”). It turns out that the η/s for the QGP is smaller than that of any known substance, including that of superfluid liquid helium. In Figure 1, we highlight schematically the specific shear viscosity η/s normalized by $\frac{1}{4\pi}$ $\frac{ħ}{k_{B}}$, the minimum bound in a large class of theories with infinitely strong coupling [5], for four different types of fluids. The QGP at high temperature reflects the smallest value of η/s of any fluids occurring in nature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Constraining the Speed of Sound inside Neutron Stars with Chiral Effective Field Theory Interactions and Observations

Here, the dense matter equation of state (EOS) determines neutron star (NS) structure but can be calculated reliably only up to one to two times the nuclear saturation density, using accurate many-body methods that employ nuclear interactions from chiral effective field theory constrained by scattering data. In this work, we use physically motivated ansatzes for the speed of sound c S at high density to extend microscopic calculations of neutron-rich matter to the highest densities encountered in stable NS cores. We show how existing and expected astrophysical constraints on NS masses and radii from X-ray observations can constrain the speed of sound in the NS core. We confirm earlier expectations that c S is likely to violate the conformal limit of ${c}_{S}^{2}\leqslant {c}^{2}/3$, possibly reaching values closer to the speed of light c at a few times the nuclear saturation density, independent of the nuclear Hamiltonian. If QCD obeys the conformal limit, we conclude that the rapid increase of c S required to accommodate a 2 M ⊙ NS suggests a form of strongly interacting matter where a description in terms of nucleons will be unwieldy, even between one and two times the nuclear saturation density. For typical NSs with masses in the range of 1.2–1.4 M ⊙ , we find radii between 10 and 14 km, and the smallest possible radius of a 1.4 M ⊙ NS consistent with constraints from nuclear physics and observations is 8.4 km. We also discuss how future observations could constrain the EOS and guide theoretical developments in nuclear physics.

79 ASTRONOMY AND ASTROPHYSICS↗

Off-equilibrium infrared structure of self-interacting scalar fields: Universal scaling, vortex-antivortex superfluid dynamics, and Bose-Einstein condensation

Here, we map the infrared dynamics of a relativistic single-component (N=1) interacting scalar field theory to that of nonrelativistic complex scalar fields. The Gross-Pitaevskii (GP) equation, describing the real-time dynamics of single-component ultracold Bose gases, is obtained at first nontrivial order in an expansion proportional to the powers of λΦ 2 /m 2 where λ, Φ, and m are the coupling constant, the scalar field, and the particle mass respectively. Our analytical studies are corroborated by numerical simulations of the spatial and momentum structure of overoccupied scalar fields in (2+1)-dimensions. Universal scaling of infrared modes, vortex-antivortex superfluid dynamics, and the off-equilibrium formation of a Bose-Einstein condensate are observed. Our results for the universal scaling exponents are in agreement with those extracted in the numerical simulations of the GP equation. As in these simulations, we observe coarsening phase kinetics in the Bose superfluid with strongly anomalous scaling exponents relative to that of vertex resummed kinetic theory. Our relativistic field theory framework further allows one to study more closely the coupling between superfluid and normal fluid modes, specifically the turbulent momentum and spatial structure of the coupling between a quasiparticle cascade to the infrared and an energy cascade to the ultraviolet. We outline possible applications of the formalism to the dynamics of vortex-antivortex formation and to the off-equilibrium dynamics of the strongly interacting matter formed in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Charge order textures induced by non-linear couplings in a half-doped manganite

Abstract The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground states are stabilized. Here we show that cryogenic scanning transmission electron microscopy (cryo-STEM) enables direct mapping of local symmetries and order at the intra-unit-cell level in the model charge-ordered system Nd 1/2 Sr 1/2 MnO 3 . In addition to imaging the prototypical site-centered charge order, we discover the nanoscale coexistence of an exotic intermediate state which mixes site and bond order and breaks inversion symmetry. We further show that nonlinear coupling of distinct lattice modes controls the selection between competing ground states. The results demonstrate the importance of lattice coupling for understanding and manipulating the character of electronic self-organization and that cryo-STEM can reveal local order in strongly correlated systems at the atomic scale.

42 ENGINEERING↗

Spatially Resolved Persistent Photoconductivity in MoS2–WS2 Lateral Heterostructures

The optical and electronic properties of 2D semiconductors are intrinsically linked via the strong interactions between optically excited bound species and free carriers. Here we use near-field scanning microwave microscopy (SMM) to image spatial variations in photoconductivity in MoS 2 –WS 2 lateral multijunction heterostructures using photon energy-resolved narrowband illumination. We find that the onset of photoconductivity in individual domains corresponds to the optical absorption onset, confirming that the tightly bound excitons in transition metal dichalcogenides can nonetheless dissociate into free carriers. These photogenerated carriers are most likely n-type and are seen to persist for up to days. Informed by finite element modeling we reveal that they can increase the carrier density by up to 200 times. This persistent photoconductivity appears to be dominated by contributions from the multilayer MoS 2 domains, and we attribute the flake-wide response in part to charge transfer across the heterointerface. Spatial correlation of our SMM imaging with photoluminescence (PL) mapping confirms the strong link between PL peak emission photon energy, PL intensity, and the local accumulated charge. This work reveals the spatially and temporally complex optoelectronic response of these systems and cautions that properties measured during or after illumination may not reflect the true dark state of these materials but rather a metastable charged state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Discovery of the recoverable high-pressure iron oxide Fe[subscript 4]O[subscript 5]

Phases of the iron-oxygen binary system are significant to most scientific disciplines, directly affecting planetary evolution, life, and technology. Iron oxides have unique electronic properties and strongly interact with the environment, particularly through redox reactions. The iron-oxygen phase diagram therefore has been among the most thoroughly investigated, yet it still holds striking findings. Here, we report the discovery of an iron oxide with formula Fe{sub 4}O{sub 5}, synthesized at high pressure and temperature. The previously undescribed phase, stable from 5 to at least 30 GPa, is recoverable to ambient conditions. First-principles calculations confirm that the iron oxide here described is energetically more stable than FeO + Fe{sub 3}O{sub 4} at pressure greater than 10 GPa. The calculated lattice constants, equation of states, and atomic coordinates are in excellent agreement with experimental data, confirming the synthesis of Fe{sub 4}O{sub 5}. Given the conditions of stability and its composition, Fe{sub 4}O{sub 5} is a plausible accessory mineral of the Earth's upper mantle. The phase has strong ferrimagnetic character comparable to magnetite. The ability to synthesize the material at accessible conditions and recover it at ambient conditions, along with its physical properties, suggests a potential interest in Fe{sub 4}O{sub 5} for technological applications.

Lavina, Barbara↗

Electronic Structure and Stacking Arrangement of Tungsten Disulfide at the Gold Contact

There is an intensive effort to control the nature of attractive interactions between ultrathin semiconductors and metals and to understand its impact on the electronic properties at the junction. In this work, we present a photoelectron spectroscopy study on the interface between WS 2 films and gold, with a focus on the occupied electronic states near the Brillouin zone center (i.e., the Γ point). To delineate the spectra of WS 2 supported on crystalline Au from the suspended WS 2 , we employ a microscopy approach and a tailored sample structure, in which the WS 2 /Au junction forms a semi-epitaxial relationship and is adjacent to suspended WS 2 regions. The photoelectron spectra, as a function of WS 2 thickness, display the expected splitting of the highest occupied states at the Γ point. In multilayer WS 2 , we discovered variations in the electronic states that spatially align with the crystalline grains of underlying Au. Corroborated by density functional theory calculations, we attribute the electronic structure variations to stacking variations within the WS 2 films. We propose that strong interactions exerted by Au grains cause slippage of the interfacing WS 2 layer with respect to the rest of the WS 2 film. Our findings illustrate that the electronic properties of transition metal dichalcogenides, and more generally 2D layered materials, are physically altered by the interactions with the interfacing materials, in addition to the electron screening and defects that have been widely considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Surpassing the Performance of Phenolate-derived Ionic Liquids in CO 2 Chemisorption by Harnessing the Robust Nature of Pyrazolonates

Superbase-derived ionic liquids (SILs) are promising sorbents to tackle the carbon challenge featured by tunable interaction strength with CO 2 via structural engineering, particularly the oxygenate-derived counterparts (e. g., phenolate). However, for the widely deployed phenolate-derived SILs, unsolved stability issues severely limited their applications leading to unfavorable and diminished CO 2 chemisorption performance caused by ylide formation-involved side reactions and the phenolate-quinone transformation via auto-oxidation. Here, in this work, robust pyrazolonate-derived SILs possessing anti-oxidation nature were developed by introducing aza-fused rings in the oxygenate-derived anions, which delivered promising and tunable CO 2 uptake capacity surpassing the phenolate-based SIL via a carbonate formation pathway (O-C bond formation), as illustrated by detailed spectroscopy studies. Further theoretical calculations and experimental comparisons demonstrated the more favorable reaction enthalpy and improved anti-oxidation properties of the pyrazolonate-derived SILs compared with phenolate anions. The achievements being made in this work provides a promising approach to achieve efficient carbon capture by combining the benefits of strong interaction strength of oxygenate species with CO 2 and the stability improvement enabled by aza-fused rings introduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗