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At least 91 records · Page 5
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DOE OSTI2024

Improving the five-point bootstrap

We present a new algorithm for the numerical evaluation of five-point conformal blocks in d-dimensions, greatly improving the efficiency of their computation. To do this we use an appropriate ansatz for the blocks as a series expansion in radial coordinates, derive a set of recursion relations for the unknown coefficients in the ansatz, and evaluate the series using a Padé approximant to accelerate its convergence. We then study the 〈σσϵσσ〉 correlator in the 3d critical Ising model by truncating the operator product expansion (OPE) and only including operators with conformal dimension below a cutoff ∆ ⩽ ∆cutoff. We approximate the contributions of the operators above the cutoff by the corresponding contributions in a suitable disconnected five-point correlator. Using this approach, we compute a number of OPE coefficients with greater accuracy than previous methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces

Enantiospecific heterogeneous catalysis utilizes chiral surfaces to resolve enantiomers via structure sensitive surface chemistry. The catalyst design challenge is the identification of chiral surface structures that maximize enantiospecificity. Herein, we develop data driven models for the enantiospecificity of tartaric acid reactions on chiral Cu(hkl) R&S surfaces. Measurements of enantiospecific rate constants were obtained by using curved Cu(hkl) R&S surfaces that enable kinetic measurements on hundreds of chiral surface orientations. One model uses feature vectors derived from generalized coordination numbers to capture the local structure around Cu atoms exposed by the Cu(hkl) R&S surfaces. The second model introduces the use of chiral cubic harmonic functions to capture the symmetry constraints of the face-centered cubic Cu structure. The model using 58 generalized coordination numbers has a fitting error similar to that of the model using only 5 cubic harmonic functions. The two models predict maxima in the enantiospecificity on surfaces with very similar surface orientations. The models developed in this work are applicable for any enantiospecific reaction happening on any chiral material with a cubic lattice structure, opening the way to understanding the surface structure sensitivity of the enantiospecific reaction kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Symmetry in Seeded Metal Nanocrystal Growth

Symmetry underpins the structure and function of the world around us and is also captured in modern nanomaterials, where changing the symmetry of a nanocrystal or the interparticle spacing and orientation of nanocrystal building blocks in a superlattice can give new function. However, the synthesis and assembly of nanocrystals have been limited largely to simple compositions and structures. It remains a grand challenge to achieve nanocrystals with compositional and structural complexity while maintaining the monodispersity required for their use. This Account will illustrate through recent examples that seeded methods enable the synthesis of compositionally and structurally complex multimetallic crystals with defined and predictable symmetries for applications in plasmonics and catalysis. This outcome arises because the barrier for heterogeneous nucleation (i.e., seeded) is lower than that of homogeneous nucleation, where seeds can serve as preferential sites for the growth of complex structures and crystal phases. Our analysis begins by considering metal overgrowth from single-crystalline seeds of different shapes and symmetries, where the kinetics of adatom addition to seeds relative to their diffusion across seeds accounts for the expressed nanocrystal shapes. These results are then compared to overgrowth from seeds with different internal structures (i.e., planar defects), where the relationships between nanocrystal size and volumetric strain energy and surface energy are discussed. A major finding from this analysis is that often the underlying symmetry of seeds can be predictably transferred to the final crystals during overgrowth processes. Consequences of this finding are the predictable syntheses of crystals with different hierarchies akin to snowcrystals as well as nanocrystals with complex compositions (e.g., quaternary nanoparticles). Yet, there are subtle aspects to seeded growth that pave a path toward examples where nanocrystal symmetry has been reduced compared to the original seeds in a controlled manner. As we found, both the concentrations of metal precursors and capping agents can impact whether symmetry is transferred or reduced during overgrowth. Examples from our laboratory will be placed in context to other reported strategies for symmetry breaking. As will be argued, understanding what conditions favor symmetry preservation versus symmetry reduction during seeded crystal growth is central to accessing next-generation crystal forms. The Account concludes by outlining synthetic challenges associated with forming nanoscale heterostructures with precise 3-D placement of different materials within a given nanocrystal as well as facet control within different material domain and interface engineering. Furthermore, we envision meeting these challenges through regioselective and chemoselective seeded syntheses for which a foundation is outlined herein.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking

Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study illustrates that this is not always a safe practice unless one examines if the intrinsic bonding mechanism is capable of benefiting from the formation of a distribution of lower symmetry local environments that differ from the macroscopically averaged structure. This can happen either due to positional or to magnetic symmetry breaking. By removing the constraint of a small crystallographic cell, the energy minimization in the density functional theory finds atomic and spin symmetry breaking, not evident in conventional diffraction experiments but being found by local probes such as atomic pair distribution function analysis. Here in this paper we report that large atomic and electronic anomalies in bulk tetragonal FeSe emerge from the existence of distributions of local positional and magnetic moment motifs. The found symmetry-broken motifs obtained by minimization of the internal energy represent what chemical bonding in the tetragonal phase prefers as intrinsic energy lowering (stabilizing) static distortions. This explains observations of band renormalization, predicts orbital order and enhanced nematicity, and provides unprecedented close agreement with spectral function measured by photoemission and local atomic environment revealed by the pair distribution function. While the symmetry-restricted strong correlation approach has been argued previously to be the exclusive theory needed for describing the main peculiarities of FeSe, we show here that the symmetry-broken mean-field approach addresses numerous aspects of the problem, provides intuitive insight into the electronic structure, and opens the door for large-scale mean-field calculations for similar d -electron quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Helicity, spin, and infra-zilch of light: A Lorentz covariant formulation

Highlights: • Spin and orbital parts of angular momentum. • The helicity tensor contains the helicity, spin and infra-zilch currents. • The helicity tensor is a Noether current for a duality-symmetric action. • Symmetry generator for the helicity tensor. • The helicity tensor is conserved in Lorenz gauge. In this paper, a novel conserved Lorentz covariant tensor, termed the helicity tensor, is introduced in Maxwell theory. The conservation of the helicity tensor expresses the conservation laws contained in the helicity array, introduced by Cameron et al. (2012), including helicity, spin, as well as the spin-flux or infra-zilch. The Lorentz covariance of the helicity tensor is in contrast to previous formulations of the helicity hierarchy of conservation laws, which required the non-Lorentz covariant transverse gauge. The helicity tensor is shown to arise as a Noether current for a variational symmetry of a duality-symmetric Lagrangian for Maxwell theory. This symmetry transformation generalizes the duality symmetry and includes the symmetry underlying the conservation of the spin part of the angular momentum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Deep learning symmetries and their Lie groups, algebras, and subalgebras from first principles

Abstract We design a deep-learning algorithm for the discovery and identification of the continuous group of symmetries present in a labeled dataset. We use fully connected neural networks to model the symmetry transformations and the corresponding generators. The constructed loss functions ensure that the applied transformations are symmetries and the corresponding set of generators forms a closed (sub)algebra. Our procedure is validated with several examples illustrating different types of conserved quantities preserved by symmetry. In the process of deriving the full set of symmetries, we analyze the complete subgroup structure of the rotation groups SO (2), SO (3), and SO (4), and of the Lorentz group S O ( 1 , 3 ) . Other examples include squeeze mapping, piecewise discontinuous labels, and SO (10), demonstrating that our method is completely general, with many possible applications in physics and data science. Our study also opens the door for using a machine learning approach in the mathematical study of Lie groups and their properties.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Dynamical Bond Formation in KNi 2 Se 2

Emphanisis, or the appearance out of nothing, has been used to describe the phenomena of spontaneous atom off-centering and dipole formation at elevated temperatures in lead chalcogenides. Here, we provide spectroscopic evidence of spontaneous formation of metal-metal bonds above T~50 K in the layered metal KNi 2 Se 2 . These bonds form zig-zag chains that lower the local symmetry from tetragonal to monoclinic. Energy-resolved pair distribution function measurements exclude a pure phonon origin of our observations, and instead imply the existence of extra, slowly fluctuating, Ni-Ni bonds above T=50 K. Density functional theory calculations support this lower symmetry configuration as an instability of tetragonal KNi 2 Se 2 . We thus demonstrate that the phenomena of emphansis is not limited to local electric dipole formation, but can also be driven by the formation of metal-metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High Thermoelectric Performance through Crystal Symmetry Enhancement in Triply Doped Diamondoid Compound Cu 2 SnSe 3

The presence of high crystallographic symmetry and nanoscale defects are favorable for thermoelectrics. With proper electronic structures, a highly symmetric crystal tends to possess multiple carrier channels and promote electrical conductivity without sacrificing Seebeck coefficient. In addition, nanoscale defects can effectively scatter acoustic phonons to suppress thermal conductivity. Here, we report that the triple doping of Cu 2 SnSe 3 leads to a high ZT value of 1.6 at 823 K for Cu 1.85 Ag 0.15 (Sn 0.88 Ga 0.1 Na 0.02 )Se 3 , and a decent average ZT (ZT ave ) value of 0.7 is also achieved for Cu 1.85 Ag 0.15 (Sn 0.93 Mg 0.06 Na 0.01 )Se 3 from 475 to 823 K. Our study reveals: (1) Ag doping on Cu sites generates numerous point defects and greatly decreases lattice thermal conductivity. (2) Doping Mg or Ga converts the monoclinic Cu 2 SnSe 3 into a cubic structure. This symmetry enhancing leads to increase in the effective mass from 0.8 m e to 2.6 m e (m e , free electron mass) and the power factor from 4.3 μW/cm –1 K –2 for Cu 2 SnSe 3 to 11.6 μW/cm –1 K –2 . (3) Na doping creates dense dislocation arrays and nanoprecipitates, which strengthens the phonon scattering. (4) Pair distribution function analysis shows localized symmetry breakdwon in the cubic Cu 1.85 Ag 0.15 (Sn 0.88 Ga 0.1 Na 0.02 )Se 3 . Furthermore, the present work provides a standpoint to design promising thermoelectric materials by synergistically manipulating crystal symmetry and nanoscale defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring few and single layer CrPS 4 with near-field infrared spectroscopy

Abstract We combine synchrotron-based near-field infrared spectroscopy and first principles lattice dynamics calculations to explore the vibrational response of CrPS 4 in bulk, few-, and single-layer form. Analysis of the mode pattern reveals a C 2 polar + chiral space group, no symmetry crossover as a function of layer number, and a series of non-monotonic frequency shifts in which modes with significant intralayer character harden on approach to the ultra-thin limit whereas those containing interlayer motion or more complicated displacement patterns soften and show inflection points or steps. This is different from MnPS 3 where phonons shift as 1/size 2 and are sensitive to the three-fold rotation about the metal center that drives the symmetry crossover. We discuss these differences as well as implications for properties such as electric polarization in terms of presence or absence of the P–P dimer and other aspects of local structure, sheet density, and size of the van der Waals gap.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Layer-dependent topological phase in a two-dimensional quasicrystal and approximant

The electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing “forbidden” symmetries via quasiperiodic ordering with low dimensionality into a material system promises the emergence of new physical phenomena. Here, we isolate a two-dimensional (2D) chalcogenide quasicrystal and approximant, and investigate their electronic and topological properties. The 2D layers of the materials with a composition close to Ta 1.6 Te, derived from a layered transition metal dichalcogenide, are isolated with standard exfoliation techniques, and investigated with electron diffraction and atomic resolution scanning transmission electron microscopy. Density functional theory calculations and symmetry analysis of the large unit cell crystalline approximant of the quasicrystal, Ta 21 Te 13 , reveal the presence of symmetry-protected nodal crossings in the quasicrystalline and approximant phases, whose presence is tunable by layer number. Our study provides a platform for the exploration of physics in quasicrystalline, low-dimensional materials and the interconnected nature of topology, dimensionality, and symmetry in electronic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bootstrapping the 3d Ising stress tensor

We compute observables of the critical 3d Ising model to high precision by applying the numerical conformal bootstrap to mixed correlators of the leading scalar operators σ and ϵ, and the stress tensor T μν . We obtain new precise determinations of scaling dimensions (∆ σ , ∆ ϵ ) = (0.518148806(24), 1.41262528(29)) as well as OPE coefficients involving σ, ϵ, and T μν . We also describe several improvements made along the way to algorithms and software tools for the numerical bootstrap.

Conformal and W Symmetry↗
DOE OSTI2022

Cascade of transitions in twisted and non-twisted graphene layers within the van Hove scenario

Abstract Motivated by measurements of compressibility and STM spectra in twisted bilayer graphene, we analyze the pattern of symmetry breaking for itinerant fermions near a van Hove singularity. Making use of an approximate SU(4) symmetry of the Landau functional, we show that the structure of the spin/isospin order parameter changes with increasing filling via a cascade of transitions. We compute the feedback from different spin/isospin orders on fermions and argue that each order splits the initially 4-fold degenerate van Hove peak in a particular fashion, consistent with the STM data and compressibility measurements, providing a unified interpretation of the cascade of transitions in twisted bilayer graphene. Our results follow from a generic analysis of an SU(4)-symmetric Landau functional and are valid beyond a specific underlying fermionic model. We argue that an analogous van Hove scenario explains the cascade of phase transitions in non-twisted Bernal bilayer and rhombohedral trilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Correlated Hofstadter spectrum and flavour phase diagram in magic-angle twisted bilayer graphene

In magic-angle twisted bilayer graphene, the moiré superlattice potential gives rise to narrow electronic bands that support a multitude of many-body quantum phases. Further richness arises in the presence of a perpendicular magnetic field, where the interplay between moiré and magnetic length scales leads to fractal Hofstadter subbands. In this strongly correlated Hofstadter platform, multiple experiments have identified gapped topological and correlated states, but little is known about the phase transitions between them in the intervening compressible regimes. Here we simultaneously unveil sequences of broken-symmetry Chern insulators and resolve sharp phase transitions between competing states with different topological quantum numbers and different occupations of the spin-valley flavour. Our measurements determine the energy spectrum of interacting Hofstadter subbands in magic-angle twisted bilayer graphene and map out the phase diagram of flavour occupancy. In addition, we observe full lifting of the degeneracy of the zeroth Landau levels together with level crossings, indicating moiré valley splitting. We propose a unified flavour polarization mechanism to understand the intricate interplay of topology, interactions and symmetry breaking as a function of density and applied magnetic field in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 723 benchmark interaction energies of short-range noncovalent interactions between neutral/charged amino acids originated from protein x-ray crystal structures at the “gold standard” coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory with a mean absolute binding uncertainty less than 0.1 kcal/mol. Subsequently, a systematic assessment of commonly used computational methods, such as the second-order Møller−Plesset theory (MP2), density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), composite electronic-structure methods, semiempirical approaches, and the physical-based potentials with machine learning (IPML) on SNCIAA is carried out. It is shown that the inclusion of dispersion corrections is essential even though these dimers are dominated by electrostatics, such as hydrogen bondings and salt bridges. Overall, MP2, ωB97M-V, and B3LYP+D4 turned out to be the most reliable methods for the description of short-range NCIs even in strongly attractive/repulsive complexes. SAPT is also recommended in describing short-range NCIs only if the δMP2 correction has been included. The good performance of IPML for dimers at close-equilibrium and long-range conditions is not transferable to the short-range. We expect that SNCIAA will assist the development/improvement/validation of computational methods, such as DFT, force-fields, and ML models, in describing NCIs across entire potential energy surfaces (short-, intermediate-, and long-range NCIs) on the same footing.

Chemistry↗
DOE OSTI2024

The charge and mass symmetry breaking in the KK K¯ system

Abstract In the framework of the Faddeev equations in configuration space, we investigate theK(1460) meson as a resonant state of the KK K ¯ kaonic system. We perform calculations for the particle configurationsK 0 K + K − and K 0 K + K 0 ¯ within two models: theABCmodel, in which all three particles are distinguishable, and theAACmodel when two particles are identical. The models differ in their treatment of the kaon mass difference and the attractive Coulomb force between theK + K − pair. We found that the Coulomb shift adds over 1 MeV to the three-body binding energy. The expected correction to the binding energy due to mass redistribution fromAAtoABis found to be negligible, up to a maximum of 6% of the relative mass correction. At the same time, the symmetry of the wave function is distorted depending on the mass ratio value. We found that the repulsiveKKinteraction plays an essential role in the binding energy of the KK K ¯ system and reports the mass of 1461.8 or 1464.1 MeV for the neutralK 0 (1460) and 1466.5 or 1468.8 MeV for the chargedK + (1460) resonances, respectively, depending on the parameter sets forKKand K K ¯ interactions.

Physics↗
DOE OSTI2026

Tensor-polarized parton density in the 𝑁 → Δ transition from the large-𝑁 𝑐 light-cone wave function

The tensor-polarized parton density is defined by the forward matrix element of a partonic operator in the 𝑁 → Δ transition. In this work, we investigate it by employing the large-𝑁 𝑐 light-cone wave function derived from the mean-field approach. The mean-field picture is based on low-energy effective dynamics in the large-𝑁 𝑐 limit, where the baryon wave function is formulated in the rest frame. By exploiting the covariance of the mean-field solution, we derive the corresponding large-𝑁 𝑐 light-cone wave function—decomposed unambiguously into 3⁢𝑄 , 5⁢𝑄 , 7⁢𝑄 , and higher Fock components—in the infinite momentum frame. Evaluating the overlap of these wave functions, we derive an overlap representation of the tensor-polarized parton density in the 𝑁 → Δ transition and find that the leading contribution arises from the 5⁢𝑄 Fock sector. This indicates that the tensor-polarized parton density directly probes the genuine 5⁢𝑄 component and is governed by chiral dynamics. Our numerical analysis shows that the 𝑁 → Δ tensor-polarized parton density is suppressed, consistent with standard large-𝑁 𝑐 expectations. Finally, we establish connections among the tensor-polarized parton density, the generalized parton distribution 𝐻 𝑋 , and the energy-momentum tensor form factor 𝐹 4 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Hot and dense matter equation of state probability distributions for astrophysical simulations

We add an ensemble of nuclei to the equation of state for homogeneous nucleonic matter to generate a new set of models suitable for astrophysical simulations of core-collapse supernovae and neutron star mergers. We implement empirical constraints from (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. Our model is also guided by microscopic many-body theory calculations based on realistic nuclear forces, including the zero-temperature neutron matter equation of state from quantum Monte Carlo simulations and thermal contributions to the free energy from finite-temperature many-body perturbation theory. We ensure that the parameters of our model can be varied while preserving thermodynamic consistency and the connection to experimental or observational data, thus providing a probability distribution of the astrophysical hot and dense matter equation of state. Furthermore, we compare our results with those obtained from other available equations of state. While our probability distributions indeed represent a large number of possible equations of state, we cannot yet claim to have fully explored all of the uncertainties, especially with regard to the structure of nuclei in the hot and dense medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗