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DOE OSTI2024

Three-dimensional higher-order saddle-point-induced flatbands in Co-based kagome metals

The saddle point (Van Hove singularity) exhibits a divergent density of states in two-dimensional systems, leading to fascinating phenomena such as strong correlations and unconventional superconductivity, yet it is seldom observed in three-dimensional (3D) systems. In this work we find two types of 3D higher-order saddle points (HOSPs) in emerging 3D kagome metals YbCo 6⁢ Ge 6 and MgCo 6 ⁢Ge 6 . Both HOSPs exhibit a singularity in their density of states, which is significantly enhanced compared to the ordinary saddle point. The HOSP near the Fermi energy generates a flatband extending a large area in the Brillouin zone, potentially amplifying the correlation effect and fostering electronic instabilities. Two types of HOSPs exhibit distinct robustness upon element substitution and lattice distortions in these kagome compounds. Our work paves the way for engineering exotic band structures, such as saddle points and flatbands, and exploring interesting phenomena in Co-based kagome materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Surface states in a 3D topological insulator: The role of hexagonal warping and curvature

We explore a combined effect of hexagonal warping and a finite effective mass on both the tunneling density of electronic surface states and the structure of Landau levels of 3D topological insulators. We find the increasing warping to transform the square-root van Hove singularity into a logarithmic one. For moderate warping, an additional logarithmic singularity and a jump in the tunneling density of surface states appear. By combining the perturbation theory and the WKB approximation, we calculate the Landau levels in the presence of hexagonal warping. We predict that due to the degeneracy removal, the evolution of Landau levels in the magnetic field is drastically modified.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Scattering of a vortex pair by a single quantum vortex in a Bose–Einstein condensate

We analyze the scattering of vortex pairs (the particular case of 2D dark solitons) by a single quantum vortex in a Bose–Einstein condensate with repulsive interaction between atoms. For this purpose, an asymptotic theory describing the dynamics of such 2D soliton-like formations in an arbitrary smoothly nonuniform flow of a ultracold Bose gas is developed. Disregarding the radiation loss associated with acoustic wave emission, we demonstrate that vortex–antivortex pairs can be put in correspondence with quasiparticles, and their behavior can be described by canonical Hamilton equations. For these equations, we determine the integrals of motion that can be used to classify various regimes of scattering of vortex pairs by a single quantum vortex. Theoretical constructions are confirmed by numerical calculations performed directly in terms of the Gross–Pitaevskii equation. We propose a method for estimating the radiation loss in a collision of a soliton-like formation with a phase singularity. It is shown by direct numerical simulation that under certain conditions, the interaction of vortex pairs with a core of a single quantum vortex is accompanied by quite intense acoustic wave emission; as a result, the conditions for applicability of the asymptotic theory developed here are violated. In particular, it is visually demonstrated by a specific example how radiation losses lead to a transformation of a vortex–antivortex pair into a vortex-free 2D dark soliton (i.e., to the annihilation of phase singularities).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Stationary Solutions of Second-Order Equations for Fermions in Reissner–Nordström Space-Time

The existence of degenerate stationary bound states with square-integrable radial wavefunctions was proven when second-order equations are used with the effective potential of the Reissner–Nordström (RN) field with two event horizons for charged and uncharged fermions. The fermions in such states are localized near event horizons within the ranges from zero to several fractions of Compton wavelength of fermions versus the values of gravitational and electromagnetic coupling constants and the values of angular and orbital momenta j, l. In case of extreme RN fields, the absence of stationary bound states of fermions with the energies of E < mc{sup 2} is shown for solutions of the second-order equation for any value of gravitational and electromagnetic coupling constants. The existence of a discrete energy spectrum is shown for the naked RN singularity, due to the solution of the second-order equation at definite values of physical parameters. The discrete spectrum exists for both charged and uncharged fermions. The naked RN singularity in quantum mechanics with the second-order equation for half-spin particles poses no threat to cosmic censorship, since it is covered with an infinitely large potential barrier. Electrically neutral systems of atomic type (RN collapsars with the definite number of fermions in degenerate bound states) are proposed to consider as particles of dark matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Stationary Solutions of the Second-Order Equation for Fermions in Kerr–Newman Space-Time

When using the quantum mechanical second-order equation with the effective potential of the Kerr–Newman (KN) field for fermions, results were obtained that qualitatively differ from the results obtained when using the Dirac equation. In the presence of two event horizons, existence of degenerate stationary bound states was proved for charged and uncharged fermions with square integrable wavefunctions vanishing on event horizons. The fermions in such states are localized near the event horizons with the maxima of probability densities away from the event horizons by fractions of the Compton wavelength of fermions versus the values of coupling constants, the values of angular and orbital momenta j, l, and the value of the azimuthal quantum number m{sub φ}. In the case of extreme KN fields, absence of stationary bound states of fermions was shown for any values of coupling constants. Existence of discrete energy spectra was shown for charged and uncharged fermions in the field of KN naked singularity at definite values of physical parameters. The KN naked singularity poses no threat to cosmic censorship because of the regular behavior of the effective potentials of the KN field in quantum mechanics with the second-order equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Investigation of Point-Contact Strategies for CFD Simulations of Pebble-Bed Reactor Cores

This study numerically investigated the effects of various contact strategies on the thermal hydraulic behavior within a structured bed of 100 explicitly modeled pebbles. Four contact strategies and two thermal hydraulic conditions were considered. The strategies to avoid contact singularities include decreasing the pebble diameter, increasing the pebble diameter, bridging the pebble surfaces near the contact region, and capping the pebble surfaces near the contact region. One strategy, Strategy 3a, which involves bridging with a cylinder equal to 10% of the pebble diameter, was selected as the baseline strategy because it addressed the contact singularity while minimizing the geometric changes that affect the bed porosity. The two thermal hydraulic conditions were full-power operation (Case 1) and pressurized loss of forced cooling or PLOFC (Case 2). Simulations of the conjugate heat transfer within the structured bed were performed using the Reynolds-averaged Navier–Stokes approach with the realizable k-ϵ turbulence model and two-layer all y + wall treatment. The thermal-fluid quantities of interest were compared between the contact strategies for each case. In Case 1, the hydraulic behavior was sensitive to the contact strategy, with large differences in the pressure drop (30%) and volume-average velocity (4%). The thermal behavior was not sensitive, with less than a 0.5% difference across the strategies. To better understand the separate effects of each heat transfer mode, Case 2 was divided into the following subcases: conduction (Case 2a); conduction/radiation (Case 2b); and conduction/radiation/convection (Case 2c). Case 2a represents an early phase of the PLOFC transient. Case 2b represents an intermediate phase of the PLOFC transient, with the pebble temperatures sufficiently high for the radiative heat transfer to be non-negligible. Case 2c represents a late phase of the PLOFC transient after the establishment of the natural circulation of the heat transfer fluid. For Case 2, large differences in the contact strategy were observed only in Case 2a with only conduction. The difference in the maximum pebble temperature was 23% in Case 2a, 2% in Case 2b, and 0.3% in Case 2c.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Restricted Speciation and Supramolecular Assembly in the 5f Block

Hybrid materials bearing elements from the 5f block display a rich diversity of coordination geometries, connectivities, and assembly motifs. Exemplary in this regard have been the uranyl coordination polymers, which feature a wide range of secondary building units resulting from hydrolysis and oligomerization of the [UO2]2+ cation. An alternative approach to novel materials, however, suppresses hydrolysis and relies on non-covalent interactions (e.g. hydrogen or halogen bonding) to direct assembly of a more limited suite of species or building units. This may be achieved through the use of high-anion media to promote singular actinyl anions that are assembled with organic cations, or by way of functionalized chelating ligands that produce complexes suited for assembly through peripheral donor/acceptor sites. Presented in this Concept Article is therefore an overview of our efforts in this arena. We highlight examples of each approach, share our thoughts regarding delineation of assembly criteria and discuss the opportunities for exploring structure-property relationships in these systems.

Carter, Korey P.↗
DOE OSTI2016

A Cartesian parametrization for the numerical analysis of material instability

We examine four parametrizations of the unit sphere in the context of material stability analysis by means of the singularity of the acoustic tensor. We then propose a Cartesian parametrization for vectors that lie a cube of side length two and use these vectors in lieu of unit normals to test for the loss of the ellipticity condition. This parametrization is then used to construct a tensor akin to the acoustic tensor. It is shown that both of these tensors become singular at the same time and in the same planes in the presence of a material instability. Furthermore, the performance of the Cartesian parametrization is compared against the other parametrizations, with the results of these comparisons showing that in general, the Cartesian parametrization is more robust and more numerically efficient than the others.

36 MATERIALS SCIENCE↗
DOE OSTI2023

On the BPS Sector in AdS 3 /CFT 2 Holography

Abstract The BPS sector in duality has been fertile ground for the exploration of gauge/gravity duality, from the match between black hole entropy and the CFT elliptic genus to the construction of large families of geometrical microstates and the identification of the corresponding states in the CFT. Worldsheet methods provide a tool to further explore the relation between string theory in the bulk and corresponding CFT quantities. We show how to match individual BPS strings to their counterparts in the symmetric product orbifold CFT. In the process, we find an exact match between known constructions of microstate geometries and condensates of BPS supergraviton strings, and discuss their role in the broader collection of BPS states. In particular, we explore how microstate geometries develop singularities; and how string theory resolves these singularities through the appearance of “tensionless” string dynamics, which is the continuation of structures found in the weak‐coupling CFT into the strongly coupled regime described by string theory in the bulk. We argue that such “tensionless” strings are responsible for black hole microstructure in the bulk description.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Factorization at subleading power and endpoint divergences in h → γγ decay. Part II. Renormalization and scale evolution

Building on the recent derivation of a bare factorization theorem for the b-quark induced contribution to the h → γγ decay amplitude based on soft-collinear effective theory, we derive the first renormalized factorization theorem for a process described at subleading power in scale ratios, where λ = m b /M h « 1 in our case. We prove two refactorization conditions for a matching coefficient and an operator matrix element in the endpoint region, where they exhibit singularities giving rise to divergent convolution integrals. The refactorization conditions ensure that the dependence of the decay amplitude on the rapidity regulator, which regularizes the endpoint singularities, cancels out to all orders of perturbation theory. We establish the renormalized form of the factorization formula, proving that extra contributions arising from the fact that “endpoint regularization” does not commute with renormalization can be absorbed, to all orders, by a redefinition of one of the matching coefficients. We derive the renormalization-group evolution equation satisfied by all quantities in the factorization formula and use them to predict the large logarithms of order $αα^2_sL^k$ in the three-loop decay amplitude, where $L=ln(-M^2_h/m^2_b)$ and k = 6, 5, 4, 3. We find perfect agreement with existing numerical results for the amplitude and analytical results for the three-loop contributions involving a massless quark loop. On the other hand, we disagree with the results of previous attempts to predict the series of subleading logarithms $~αα^n_sL^{2n+1}$

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Islands in the fluid: islands are common in cosmology

We discuss the possibility of entanglement islands in cosmological spacetimes with a general perfect fluid with an equation of state w. We find that flat universes with time-symmetric slices where the Hubble parameter vanishes always have islands on that slice. We then move away from such slices, considering still universes with a general perfect fluid. Under the local thermal equilibrium assumption, the comoving entropy density s c is constant. As a result, the conditions for an island become an inequality between the energy density (or Hubble parameter) and the temperature at some time of normalization. The consequences are that islands can exist for practically all fluids that are not radiation, i.e. w ≠ 1/3. We also discuss the ramifications of our results for universes with spatial curvature. Finally, we show that islands occur in the Simple Harmonic Universe model which has no classical singularity at the background level, in contrast to all previous examples where islands occurred only in space-times with singularities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Building blocks for subleading helicity operators

On-shell helicity methods provide powerful tools for determining scattering amplitudes, which have a one-to-one correspondence with leading power helicity operators in the Soft-Collinear Effective Theory (SCET) away from singular regions of phase space. We show that helicity based operators are also useful for enumerating power suppressed SCET operators, which encode subleading amplitude information about singular limits. In particular, we present a complete set of scalar helicity building blocks that are valid for constructing operators at any order in the SCET power expansion. In conclusion, we also describe an interesting angular momentum selection rule that restricts how these building blocks can be assembled.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

$ \mathcal{N} $ = 4 superconformal bootstrap of the K 3 CFT

We study two-dimensional (4; 4) superconformal eld theories of central charge c = 6, corresponding to nonlinear sigma models on K3 surfaces, using the superconformal bootstrap. This is made possible through a surprising relation between the BPS N = 4 superconformal blocks with c = 6 and bosonic Virasoro conformal blocks with c = 28, and an exact result on the moduli dependence of a certain integrated BPS 4-point function. Nontrivial bounds on the non-BPS spectrum in the K3 CFT are obtained as functions of the CFT moduli, that interpolate between the free orbifold points and singular CFT points. We observe directly from the CFT perspective the signature of a continuous spectrum above a gap at the singular moduli, and fi nd numerically an upper bound on this gap that is saturated by the A1 N = 4 cigar CFT. We also derive an analytic upper bound on the fi rst nonzero eigenvalue of the scalar Laplacian on K3 in the large volume regime, that depends on the K3 moduli data. As two byproducts, we find an exact equivalence between a class of BPS N = 2 superconformal blocks and Virasoro conformal blocks in two dimensions, and an upper bound on the four-point functions of operators of sufficiently low scaling dimension in three and four dimensional CFTs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Phases of 5d SCFTs from M-/F-theory on non-flat fibrations

We initiate the systematic investigation of non-flat resolutions of non-minimal singularities in elliptically fibered Calabi-Yau threefolds. Compactification of M-theory on these geometries provides an alternative approach to studying phases of five-dimensional superconformal field theories (5d SCFTs). We argue that such resolutions capture non-trivial holonomies in the circle reduction of the 6d conformal matter theory that is the F-theory interpretation of the singular fibration. As these holonomies become mass deformations in the 5d theory, non-flat resolutions furnish a novel method in the attempt to classify 5d SCFTs through 6d SCFTs on a circle. A particularly pleasant aspect of this proposal is the explicit embedding of the 5d SCFT’s enhanced flavor group inside that of the parent 6d SCFT, which can be read off from the geometry. We demonstrate these features in toric examples which realize 5d theories up to rank four.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Bootstrapping M-theory orbifolds

Abstract We analyze correlation functions of SU(k) × SU(2) F flavor currents in a family of three-dimensional$$ \mathcal{N} $$ N = 4 superconformal field theories, combining analytic bootstrap methods with input from supersymmetric localization. Via holographic duality, we extract gluon and graviton scattering amplitudes of M-theory on AdS 4 ×S 7 /ℤ k which contains a ℂ 2 /ℤ k orbifold singularity. From these results, we derive aspects of the effective description of M-theory on the orbifold singularity beyond its leading low energy limit. We also determine a threshold correction to the holographic correlator from the combined contribution of two-loop gluon and tree-level bulk graviton exchange.

Physics↗
DOE OSTI2026

Toward the analytic bootstrap of energy correlators

In this paper, we present a framework for the analytic bootstrap of three-point energy correlators, a crucial observable in $\mathcal{N}$ = 4 super Yang-Mills theory and quantum chromodynamics (QCD). Our approach combines spherical contour techniques, general physical constraints such as pole cancellations, and power correction data in the singular limits to determine its analytic expression. In contrast to previous bootstrap studies restricted to scattering amplitudes for supersymmetric theories, our framework makes use of the properties of Feynman integrals, marking a significant step toward bootstrapping realistic QCD observables. Using this method, we derive analytic expressions for leading-order three-point energy correlators in the multi-collinear limit with equal and unequal energy weights, where the latter are crucial ingredients for projected N -point energy correlators. We also apply the recently developed technique of analytic regression with lattice reduction as a way to bypass needing explicit expressions for the singular limits. Bridging theoretical advances in scattering amplitudes with the renewed interest in weighted cross-sections, our work opens the door to precision tests of QCD dynamics through analytic event-shape predictions.

jet substructure↗
DOE OSTI2015

Positive amplitudes in the amplituhedron

The all-loop integrand for scattering amplitudes in planar N=4 SYM is determined by an “amplitude form” with logarithmic singularities on the boundary of the amplituhedron. In this note we provide strong evidence for a new striking property of the superamplitude, which we conjecture to be true to all loop orders: the amplitude form is positive when evaluated inside the amplituhedron. The statement is sensibly formulated thanks to the natural “bosonization” of the superamplitude associated with the amplituhedron geometry. However this positivity is not manifest in any of the current approaches to scattering amplitudes, and in particular not in the cellulations of the amplituhedron related to on-shell diagrams and the positive grassmannian. The surprising positivity of the form suggests the existence of a “dual amplituhedron” formulation where this feature would be made obvious. We also suggest that the positivity is associated with an extended picture of amplituhedron geometry, with the amplituhedron sitting inside a co-dimension one surface separating “legal” and “illegal” local singularities of the amplitude. In conclusion, we illustrate this in several simple examples, obtaining new expressions for amplitudes not associated with any triangulations, but following in a more invariant manner from a global view of the positive geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

One-loop corrections from higher dimensional tree amplitudes

We show how one-loop corrections to scattering amplitudes of scalars and gauge bosons can be obtained from tree amplitudes in one higher dimension. Starting with a complete tree-level scattering amplitude of n + 2 particles in five dimensions, one assumes that two of them cannot be “detected” and therefore an integration over their LIPS is carried out. The resulting object, function of the remaining n particles, is taken to be four-dimensional by restricting the corresponding momenta. We perform this procedure in the context of the tree-level CHY formulation of amplitudes. The scattering equations obtained in the procedure coincide with those derived by Geyer et al. from ambitwistor constructions and recently studied by two of the authors for bi-adjoint scalars. They have two sectors of solutions: regular and singular. We prove that the contribution from regular solutions generically gives rise to unphysical poles. However, using a BCFW argument we prove that the unphysical contributions are always homogeneous functions of the loop momentum and can be discarded. We also show that the contribution from singular solutions turns out to be homogeneous as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗