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At least 1,441 records · Page 80

Multigap electron-phonon superconductivity in the quasi-one-dimensional pnictide K 2 Mo 3 As 3

In this work, we show, using density functional calculations, that quasi-one-dimensional K 2 Mo 3 As 3 , which is closely related to K 2 Cr 3 As 3 and has very similar superconducting properties, is not close to magnetism and has conventional s wave electron-phonon superconductivity. This superconductivity is of multigap character due to different coupling on different Fermi surface sheets. This is discussed in relation to the properties of this family of quasi-one-dimensional pnictide superconductors. The results show that this family of superconductors provides a unique opportunity for studying the interplay of spin fluctuations and electron-phonon superconductivity in transition metal pnictides, and offer a path for sorting out the different proposed superconducting scenarios in this fascinating family of pnictide superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unique optical excitations in topological insulators (Final Technical Report)

The overall objective of this research is to understand how light interacts with topological insulator (TI) films and layered structures. Unlike normal materials, the electrons in TI films are trapped at the top and bottom surfaces of the film. These electrons have unusual properties, including low mass and high velocity. Light shining on these trapped electrons will excite electron density waves, called plasmons, which inherit the unusual properties of the electrons. This project aims to understand how these plasmons interact with each other and how the plasmon properties change as the film dimensions change. By controlling the physical properties of the films, the optical response of the film can also be controlled. In addition to single TI films, the project will also investigate the properties of stacks of TI films layered with normal insulating films. Stacking these materials results in multiple layers of trapped electrons whose plasmons can interact in ever more complex ways. After these interactions are understood, we can begin to engineer complex TI structures to obtain designer optical phenomena in the far-infrared and THz, wavelength ranges of interest for environmental monitoring and chemical sensing. This research directly addresses DOE Grand Challenges, including understanding how properties of matter emerge from complex electronic correlations and learning how to control these properties as well as the mission of the Basic Energy Sciences program to understand and control matter at the electronic/atomic level.

36 MATERIALS SCIENCE↗

Twistronics of Janus transition metal dichalcogenide bilayers

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moiré pattern introduced by the relative twist between layers creates effective potentials of long wavelength, leading to electron localization. However, in contrast to the abundance of 2D materials, few twisted heterostructures have been studied until now. Here, in this study, we develop a first-principles continuum theory to study the electronic bands introduced by moire patterns of twisted Janus transition metal dichalcogenide (TMD) homo- and heterobilayers. The model includes lattice relaxation, stacking-dependent effective mass, and Rashba spin-orbit coupling. We then perform a high-throughput generation and characterization of DFT-extracted continuum models for more than a hundred possible combinations of materials and stackings. Our model predicts that the moiré physics and emergent symmetries depend on chemical composition, vertical layer orientation, and twist angle, so that the miniband wave functions can form triangular, honeycomb, and kagome networks. Rashba spin-orbit effects, peculiar of these systems, can dominate the moiré bandwidth at small angles. Our work enables detailed investigation of Janus twisted heterostructures, allowing the discovery and control of novel electronic phenomena.

36 MATERIALS SCIENCE↗

Field Evaluations of Sampling, Interviewing, and Flight Tracking of NASA's Low Boom Flight Demonstrator Aircraft

The first year’s effort identified sampling and interviewing as the principal risks to assessment of prompt reactions to overflights producing low-amplitude sonic booms. It also 1) established the utility of geo-information system-based route planning for LBFD flight missions, 2) developed and demonstrated a prototype of a geographically-distributed, Internet-enabled instrumentation system capable of wide-area tracking of LBFD aircraft in near-real time. The latter system permits synchronizing the conduct of interviews in multiple overflown communities with arrival times of shock waves at interviewing sites; and of measuring, archiving, and processing their acoustic signatures. Means were also recommended for constructing representative, telephone-based samples of eligible respondents living in households within carpet boom corridors adjacent to LBFD flight tracks, and for conducting interviews with cross-sectional (independent) samples of such respondents about their prompt reactions to exposure to low-amplitude sonic booms. A detailed study design was prepared and accepted by NASA for a set of single-contact attempt telephone interviews with a nationally representative sample of households. The study design focused on testing automated and live agent interview completion rates obtainable without callbacks. A minimal (two monitoring station) version of the aircraft tracking system was built and installed near a civil airport in a successful demonstration of the system’s ability to detect and track aircraft movements. The field exercise also demonstrated the ability of the system to capture the acoustic emissions of departing aircraft, and to serve aircraft position and sound level information to remote, geographically-distributed analysts in near-real time. Upon approval of OMB and IRB of the detailed study plan, a stratified, nationally representative sample of landline and wireless telephone-subscribing households was constructed. A total of 12,734 telephone interview contact attempts of the sort required by a straightforward cross-sectional study design were then made. These contact attempts demonstrated the impracticality of conducting a time-critical, cross-sectional study of prompt community response to low-amplitude sonic booms by means of “independent” (single contact attempt per respondent for each LBFD flight mission) telephone samples of respondents. The observed interview completion rates for these single telephone contact attempts were so low (~ 1% to 3% for automated and live agent interviews, respectively) that: 1) the representativeness of collected opinions would be susceptible to intuitive challenge as inadequate, even absent conclusive evidence of non-representativeness. Refuting challenges to representativeness would have to demonstrate that the composition of the actual sample did not differ from that of the target population, a task that is tantamount to proving a negative; 2) the information required to refute allegations of non-representativeness would require a questionnaire considerably lengthier than that required simply to determine the prevalence of boom-induced startle and annoyance. Such a questionnaire would have to inquire about potentially sensitive and intrusive matters, including respondents’ age, gender, education, employment, home ownership, income, ethnicity, family size, and other demographic factors; and 3) unreasonable numbers of attempts would be required to re-contact households with unsuccessful initial contact attempts, given the limited time available for doing so. For example, if about 500 completed interviews were desired in a supersonically overflown community, approximately 50,000 automated interview attempts would have to be made within ten to fifteen minutes of each LBFD overflight. Such large numbers of contact attempts could well exceed the numbers of households available for interview in areas of similar boom exposure levels in some communities near LBFD flight tracks. Such large numbers of interviews could be cost-effectively undertaken only by means of automated (i.e., outgoing interactive voice response) interviewing, a data collection method ill-suited for complex and sensitive questionnaire items. The infeasibility of independent sampling for evaluating prompt responses to LBFD overflights in a cross-sectional study is due in large part to simple non-response: that is, potential respondents – particularly those contacted on wireless telephones – refusing to answer calls with unfamiliar caller IDs. It is also due in part, however, to 1) the lack of time to attempt to contact the same respondent more than once within a few minutes after the arrival of a shock wave at the respondent’s location; and 2) the need to place calls during weekday/daytime hours, when response rates are notably lower than during evenings and weekends. Despite the poor interview completion rates achieved under the above constraints, cross sectional assessments of delayed reactions to LBFD overflights could still be feasible, if multiple attempts could be made to contact respondents during evening and weekend time periods, over extended time periods. Detailed plans for a longitudinal (panel) sample were developed as an alternative to a cross sectional sample design.

Fidell, Sanford↗

Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases

We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on the accuracy and systematic biases that affect the electronic structure characteristics. The results show that 64 and 216 atom supercells provide an excellent consistency for extrapolated energies per atom in the thermodynamic limit for ground, excited, and ionized states. We have calculated the ground state cohesion energy with both systematic and statistical errors below ≈ 0.05 eV. The ground state exhibits a fixed-node error of only 1.3(2)% of the correlation energy, suggesting an unusually high accuracy of the corresponding single-reference trial wave function. We obtain a very good agreement between optical and quasiparticle gaps that affirms the marginal impact of excitonic effects. Our most accurate results for band gaps differ from the experiments by about 0.2 eV. This difference is assigned to a combination of residual finite-size and fixed-node errors. In conclusion, we have estimated the crystal Fermi level referenced to vacuum that enabled us to calculate the edges of valence and conduction bands in agreement with experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interpreting angle-dependent magnetoresistance in layered materials: Application to cuprates

The evolution of the low-temperature electronic structure of the cuprate metals from the overdoped to the underdoped side has recently been addressed through angle-dependant magnetoresistance (ADMR) experiments in La 1.6-x Nd 0.4 Sr x CuO 4 . Here the results show a striking difference between hole dopings p = 0.24 and p = 0.21, which lie on either side of a putative quantum critical point at intermediate p. Motivated by this, we here study the theory of ADMR in correlated layered materials, paying special attention to the role of angle-dependent quasiparticle weights Z k . Such a Z k is expected to characterize a number of popular models of the cuprate materials, particularly when underdoped. Further, in the limit of weak interlayer hopping the quasiparticle weight will affect the c-axis transport measured in ADMR experiments. We show that proper inclusion of the quasiparticle weight does not support an interpretation of the data in terms of a (π,π) spin density wave ordered state, in agreement with the lack of direct evidence for such order. We show that a simple model of Fermi surface reconfiguring across a van Hove point captures many of the striking differences seen between p = 0.21 and p = 0.24. We comment on why such a model may be appropriate for interpreting the ADMR data, despite having a large Fermi surface at p = 0.21, seemingly in contradiction with other evidence for a small Fermi surface at that doping level.

36 MATERIALS SCIENCE↗

Electron acceleration at oblique angles via stimulated Raman scattering at laser irradiance >10 16 W cm –2 μm 2

The generation of hot, directional electrons via laser-driven stimulated Raman scattering (SRS) is a topic of great importance in inertial confinement fusion (ICF) schemes. Little recent research has been dedicated to this process at high laser intensity, in which back, side, and forward scatter simultaneously occur in high energy density plasmas, of relevance to, for example, shock ignition ICF. In this paper, we present an experimental and particle-in-cell (PIC) investigation of hot electron production from SRS in the forward and near-forward directions from a single speckle laser of wavelength λ 0 = 1.053μm, peak laser intensities in the range I 0 = 0.2–1.0×10 17 Wcm –2 and target electron densities between ne = 0.3–1.6% n c , where n c is the plasma critical density. As the intensity and density are increased, the hot electron spectrum changes from a sharp cutoff to an extended spectrum with a slope temperature T = 34 ± 1 keV and maximum measured energy of 350 keV experimentally. Multidimensional PIC simulations indicate that the high energy electrons are primarily generated from SRS-driven electron plasma wave phase fronts with k vectors angled ~50° with respect to the laser axis. These results are consistent with analytical arguments that the spatial gain is maximized at an angle which balances the tendency for the growth rate to be larger for larger scattered light wave angles until the kinetic damping of the plasma wave becomes important. The efficiency of generated high energy electrons drops significantly with a reduction in either laser intensity or target electron density, which is a result of the rapid drop in growth rate of Raman scattering at angles in the forward direction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Interlayer correlated fractional quantum Hall state in the ν = 4 / 5 bilayer system

We perform exact diagonalization studies for fractional quantum Hall states at filling factor 4/5 in a bilayer system, on a torus with various aspect ratios and angles. In this work we find that in the absence of tunneling, two weakly coupled 2/5 layers undergo a phase transition into an interlayer-correlated regime, which is also Abelian with the fivefold degeneracy on the torus. In the limit of zero layer separation, this phase becomes a singlet in the pseudospin variable describing the layer degree of freedom. By studying the Chern-number matrix, we show that the K matrix describing the interlayer-correlated regime requires a matrix dimension larger than two and this regime is in particular not described by a Halperin state. A detailed analysis of possible 4 × 4 K matrices having the requisite symmetries and quantum numbers shows that there is only one equivalence class of such matrices. A model wave function representing this universality class is constructed. The role of separate particle number conservation in both layers is discussed, and it is argued that this additional symmetry allows for the further distinction of two different symmetry-protected Abelian phases in the interlayer correlated regime. Interlayer tunneling breaks this symmetry and can drive the system into a single-layer regime when strong enough. A qualitative phase diagram in the tunneling-layer separation parameter space is proposed based on our numerical results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Transmission of waves through a pinned elastic medium

We investigate the scattering of elastic waves off a disordered region described by a one-dimensional random-phase sine-Gordon model. The collective pinning results in an effective static disorder potential with universal and non-Gaussian correlations, acting on propagating waves. We find signatures of the correlations in the wave transmission in a wide frequency range, which covers both the weak and strong localization regimes. Our theory elucidates the dynamics of collectively-pinned phases occurring in any natural or synthetic elastic medium. The latter one is exemplified by a one-dimensional array of Josephson junctions, for which we specify our results. Here, the obtained results provide benchmarks for the array-enabled quantum simulations addressing the dynamics in broader and yet-unexplored domains of individual pinning and quantum Bose glass.

1-dimensional systems↗

Distinguishing finite-momentum superconducting pairing states with two-electron photoemission spectroscopy

Here, we show theoretically that double photoemission (2e-ARPES) may be used to identify the pairing state in superconductors in which the Cooper pairs have a nonzero center-of-mass momentum, q cm . We theoretically evaluate the 2e-ARPES counting rate P (2) for the cases of a d x 2 -y 2 -wave superconductor, a pair-density-wave (PDW) phase, and a Fulde-Ferrel-Larkin-Ovchinnikov (FFLO) phase. We show that P (2) provides direct insight into the center-of-mass momentum and spin state of the superconducting condensate, and thus can distinguish between these three different superconducting pairing states. In addition, P (2) can be used to map out the momentum dependence of the superconducting order parameter. Our results identify 2e-ARPES as an ideal tool for identifying and probing q cm ≠ 0 superconducting pairing states in superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Two types of superconducting pairs in stripe-ordered La 2 - x Ba x CuO 4 ( x = 1 / 8 ) : Evidence from resistivity measurements

Recent angle-resolved c-axis resistivity measurements of the stripe-ordered La 2-x Ba x CuO 4 (LBCO) with x = 1/8 revealed an unexpected dependence on the direction of the in-plane magnetic field. We argue that these and other available data for the c-axis transport point to the existence of superconducting pairs of two different types in the x = 1/8 LBCO below the stripe ordering temperature. The pairs of one type carry finite momentum and are confined to the Cu-O planes; the pairs of other type (probably the conventional d wave with zero momentum) propagate along narrow conducting channels traversing the sample in the c-axis direction. The evidence for this comes from the observed exponential temperature dependence of the c-axis resistivity ρ c (T ) which we attribute to the thermally excited slips of the superconducting phase and flux flows. We present a simple theory to fit the observed π/2-periodic dependence of ρ c on the direction of the in-plane magnetic field and the other data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spatially anisotropic 𝑆=1 square-lattice antiferromagnet with single-ion anisotropy realized in a Ni(II) pyrazine-𝑛,𝑛′-dioxide coordination polymer

The Ni(NCS) 2 (pyzdo) 2 coordination polymer is found to be an S = 1 spatially anisotropic square lattice with easy-axis single-ion anisotropy. This conclusion is based upon considering in concert the experimental probes x-ray diffraction, magnetic susceptibility, magnetic-field-dependent heat capacity, muon-spin relaxation, neutron diffraction, neutron spectroscopy, and pulsed-field magnetization. Long-range antiferromagnetic (AFM) order develops at T N = 18.5 K. Although the samples are polycrystalline, there is an observable spin-flop transition and saturation of the magnetization at ≈80 T. Linear spin-wave theory yields spatially anisotropic exchanges within an AFM square lattice, J x =0.235 meV, J y =2.014 meV, and an easy-axis single-ion anisotropy D=−1.622 meV (after renormalization). The anisotropy of the exchanges is supported by density functional theory.

2-dimensional systems↗

Quantum dynamics of non-Hermitian many-body Landau-Zener systems

Here, we develop a framework to solve a large class of linearly driven non-Hermitian quantum systems. Such a class of models in the Hermitian scenario is commonly known as multistate Landau-Zener models. The non-Hermiticity is due to the anti-Hermitian couplings between the diabatic levels. We find that there exists a conservation law, unique to this class of models, that describes the simultaneous growth of the unnormalized wave functions. These models have practical applications in Bose-Einstein condensates, and they can describe the dynamics of multispecies bosonic systems. The conservation law relates to a pair-production mechanism that explains the dissociation of diatomic molecules into atoms. We provide a general framework for both solvable and semiclassically solvable non-Hermitian Landau-Zener models. Our findings will open alternative avenues for a number of diverse emergent phenomena in explicitly time-dependent non-Hermitian quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Semicomputational calculation of Bragg shift in stratified materials

The fiber Bragg grating (FBG) may be viewed as a one dimensional photonic band-gap crystal by virtue of the periodic spatial perturbation imposed on the fiber core dielectric material. Similar to media supporting Bloch waves, the engraved weak index modulation, presenting a periodic “potential” to an incoming guided mode photon of the fiber, yields useful spectral properties that have been the basis for sensing applications and emerging quantum squeezing and solitons. The response of an FBG sensor to arbitrary external stimuli represents a multiphysics problem without a known analytical solution despite the growing use of FBGs in classical and quantum sensing and metrology. Here, we study this problem by first presenting a solid mechanics model for the thermal and elastic states of a stratified material. Additionally, the model considers an embedded optical material domain that represents the Bragg grating, here in the form of an FBG. Using the output of this model, we then compute the optical modes and their temperature- and stress-induced behavior. The developed model is applicable to media of arbitrary shape and composition, including soft matter and materials with nonlinear elasticity and geometric nonlinearity. Finally, we employ the computed surface stress and temperature distributions along the grating to analytically calculate the Bragg shift, which is found to be in reasonable agreement with our experimental measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Onset of interfacial waves in the terahertz spectrum of a nanoparticle suspension

We used inelastic x-ray scattering to gain insight into the complex terahertz dynamics of a diluted Au-nanoparticle suspension in glycerol. Here, we observe that, albeit sparse, Au nanoparticles leave clear signatures on the dynamic response of the system, the main one being an additional mode propagating at the nanoparticle-glycerol interface. A Bayesian inferential analysis of the line shape reveals that such a mode, at variance with conventional acoustic modes, keeps a hydrodynamiclike behavior well beyond the continuous limit and down to subnanometer distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Sound Velocities of Stishovite at Simultaneous High Pressure and High Temperature Suggest an Eclogite‐Rich Layer Beneath the Hawaii Hotspot

Compressional and shear wave velocities of polycrystalline stishovite (SiO 2 ) have been measured at simultaneous high pressures and temperatures up to 14.5 GPa and 800°C. By fitting velocities to the finite strain equations, the elastic moduli and density were determined to be K S0 = 306.6(46) GPa, $K$$^{′}_{S}$ = 4.92(10), ∂K S /∂T = −0.024(1) GPa/K, G 0 = 229.0(34) GPa, G′ = 1.07(10), ∂G/∂T = −0.017(1) GPa/K, ρ 0 = 4.287(2) g/cm 3 . Our modeling suggested that, in the eclogite, coesite-stishovite transition can increase P and S wave velocities by 2.4% and 3.5%, respectively. A comparison between geophysical observations and our model shows that the coesite-stishovite phase transition in the eclogite can potentially be responsible for the occurrence of the X discontinuity beneath Hawaii. In addition, our current results suggest an eclogite-rich layer between 340 and 450 km depth beneath Hawaii. The eclogite concentration at the top and bottom of the layer is 41–55 vol% and >77 vol%, respectively.

36 MATERIALS SCIENCE↗

What if GW190425 did not produce a black hole promptly?

ABSTRACT It is widely believed that the binary neutron star merger GW190425 produced a black hole promptly upon merger. Motivated by the potential association with the fast radio burst FRB 20190425A, which took place 2.5 h after the merger, we revisit the question of the outcome of GW190425 by means of numerical relativity simulations. We show that current laboratory and astrophysical constraints on the equation of state of dense matter do not rule out the formation of a long-lived remnant. However, the formation of a stable remnant would have produced a bright kilonova, in tension with upper limits by ZTF at the location and time of FRB 20190425A. Moreover, the ejecta would have been optically thick to radio emission for days to months, preventing a putative FRB from propagating out. The predicted dispersion measure is also several orders of magnitude larger than that observed for FRB 20190425A. Our results indicate that FRB 20190425A and GW190425 are not associated. However, we cannot completely rule out the formation of a long-lived remnant, due to the incomplete coverage of the relevant sky regions. More observations of GW190425-like events, including potential upper limit, have the potential to constrain nuclear physics. To this aim, it is important that follow-up observational campaigns of gravitational wave events are informed by the properties of the source, such as their chirp mass, and we urge the LIGO-Virgo-KAGRA collaboration to promptly release them publicly.

79 ASTRONOMY AND ASTROPHYSICS↗