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Results for “surface symmetry-breaking”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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31 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Critical behavior in a chiral molecular model

Understanding the condensed-phase behavior of chiral molecules is important in biology as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a chiral four-site molecular model that exhibits a second-order symmetry-breaking phase transition from a supercritical racemic liquid into subcritical D-rich and L-rich liquids. We determine the infinite-size critical temperature using the fourth-order Binder cumulant, and we show that the finite-size scaling behavior of the order parameter is compatible with the 3D Ising universality class. We also study the spontaneous D-rich to L-rich transition at a slightly subcritical temperature of T = 0.985Tc, and our findings indicate that the free energy barrier for this transformation increases with system size as N2/3, where N is the number of molecules, consistent with a surface-dominated phenomenon. The critical behavior observed herein suggests a mechanism for chirality selection in which a liquid of chiral molecules spontaneously forms a phase enriched in one of the two enantiomers as the temperature is lowered below the critical point. Furthermore, the increasing free energy barrier with system size indicates that fluctuations between the L-rich and D-rich phases are suppressed as the size of the system increases, trapping it in one of the two enantiomerically enriched phases. Such a process could provide the basis for an alternative explanation for the origin of biological homochirality. We also conjecture the possibility of observing nucleation at subcritical temperatures under the action of a suitable chiral external field.

Chemistry↗
DOE OSTI2024

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Density functional approximations to the exchange–correlation energy can often identify strongly correlated systems and estimate their energetics through energy-minimizing symmetry-breaking. In particular, the binding energy curve of the strongly correlated chromium dimer is described qualitatively by the local spin density approximation (LSDA) and almost quantitatively by the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), where the symmetry breaking is antiferromagnetic for both. Here, we show that a full Perdew–Zunger self-interaction-correction (SIC) to LSDA seems to go too far by creating an unphysical symmetry-broken state, with effectively zero magnetic moment but non-zero spin density on each atom, which lies ~4 eV below the antiferromagnetic solution. A similar symmetry-breaking, observed in the atom, better corresponds to the 3d↑↑4s↑3d↓↓4s↓ configuration than to the standard 3d↑↑↑↑↑4s↑. For this new solution, the total energy of the dimer at its observed bond length is higher than that of the separated atoms. In conclusion, these results can be regarded as qualitative evidence that the SIC needs to be scaled down in many-electron regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Geometric transport signatures of strained multi-Weyl semimetals

The minimal coupling of strain to Dirac and Weyl semimetals, and its modeling as a pseudogauge field has been extensively studied, resulting in several proposed topological transport signatures. In this work, we study the effects of strain on higher winding number Weyl semimetals and show that strain is not a pseudogauge field for any winding number larger than one. Here we focus on the double-Weyl semimetal as an illustrative example to show that the application of strain splits the higher winding number Weyl nodes and produces an anisotropic Fermi surface. Specifically, the Fermi surface of the double-Weyl semimetal acquires nematic order. By extending chiral kinetic theory for such nematic fields, we determine the effective gauge fields acting on the system and show how strain induces anisotropy and affects the geometry of the semiclassical phase space of the double-Weyl semimetal. Further, the strain-induced deformation of the Weyl nodes results in transport signatures related to the covariant coupling of the strain tensor to the geometric tensor associated with the Weyl nodes giving rise to strain-dependent dissipative corrections to the longitudinal as well as the Hall conductance. Thus, by extension, we show that in multi-Weyl semimetals, strain produces geometric signatures rather than topological signatures. Further, we highlight that the most general way to view strain is as a symmetry-breaking field rather than a pseudogauge field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films

In a material prone to a nematic instability, anisotropic strain in principle provides a preferred symmetry-breaking direction for the electronic nematic state to follow. This is consistent with experimental observations, where electronic nematicity and structural anisotropy typically appear hand-in-hand. In this work, we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered iron-selenide (FeSe) thin films. We use heteroepitaxial molecular beam epitaxy to grow FeSe with a nanoscale network of modulations that give rise to spatially varying strain. We map local anisotropic strain by analyzing scanning tunneling microscopy topographs, and visualize electronic nematic domains from concomitant spectroscopic maps. While the domains form so that the energy of nemato-elastic coupling is minimized, we observe distinct regions where electronic nematic ordering fails to flip direction, even though the underlying structural anisotropy is locally reversed. The findings point towards a nanometer-scale stiffness of the nematic order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Soliton formation and topology manipulation of coupled spins via ultrafast re-magnetization

The major goal of the project was to explore the properties of magnetic order driven far out of equilibrium by optical excitations. These include fundamental questions related to the interplay of magnetic, structural and electronic degrees of freedom in materials that are optically excited. These problems break down in short term quenching of the magnetization as a results of the energy of the optical pulse studying how the energy of the optical pulse and the angular momentum of the magnetization flow between the different degrees of freedom. This is followed by the longer time re-emergence of the magnetism as the system cools. Within this goal we explored the formation of solitons, both with and without non-trivial topology, via rapid re-magnetization processes after optical-driven ultrafast demagnetization. Guided by theory, we predict that turbulence and modulational instabilities will drive the formation of solitons, including dispersive shock waves, magnon droplets, and skyrmions. In the case of topological defect formation, i.e. skyrmion generation, related processes have long been predicted based on general principles of symmetry-breaking phase transitions; the density of topological defects in a long-range-ordered phase can be controlled by varying the quench rate through the second-order phase transition, i.e. the Kibble-Zurek (KZ) mechanism. We, more broadly, had the goal to study a range of other emergent magnetic behaviors after optical excitation. While great attention has been given to ultrafast demagnetization, less is known of the subsequent spin dynamics and coupling to the lattice. What is increasingly appreciated is that ultrafast demagnetization leads to spin currents that can carry angular momentum from the rapidly demagnetized sample. These spin currents appear in many ways but fundamentally controls demagnetization, drives interactions between regions of the material, and control the spin resulting structure. They can be probed many ways including THz emission which, in turn, gives insight into the demagnetization processes. Simultaneously if there is magneto-elastic coupling ultrafast demagnetization can drive structural excitations that are not expected from thermal energy added to the lattice. We explored a range of complex phenomena that arise from photo-excitation of magnetic systems with the coupling of electronic, magnetic and structural degrees of freedom. We have made a number of fundamental discoveries that are reflected in our publications list with additional work still being prepared for publication. Highlights of this work include (i) ultra-efficient, nonlinear THz surface acoustics (ii) spin-current-mediated rapid magnon localization and coalescence, (iii) spin-wave soliton formation in ferromagnetic FePt nanoparticles, (iv) dynamic phonon coupling in elemental antiferromagnetic Cr, (v) THz emission from Co/Pt bilayers and FeRh/Pt bilayers, (vi) theoretical investigation of spin hydrodynamics, solitons and shock waves, and (vii) ultrafast perturbation of magnetic domains by optical pumping.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Pattern formation in a coupled membrane-bulk reaction-diffusion model for intracellular polarization and oscillations

Reaction-diffusion systems have been widely used to study spatio-temporal phenomena in cell biology, such as cell polarization. Coupled bulk-surface models naturally include compartmentalization of cytosolic and membrane-bound polarity molecules. Here we study the distribution of the polarity protein Cdc42 in a mass-conserved membrane-bulk model, and explore the effects of diffusion and spatial dimensionality on spatio-temporal pattern formation. We first analyze a one-dimensional (1-D) model for Cdc42 oscillations in fission yeast, consisting of two diffusion equations in the bulk domain coupled to nonlinear ODEs for binding kinetics at each end of the cell. In 1-D, our analysis reveals the existence of symmetric and asymmetric steady states, as well as anti-phase relaxation oscillations typical of slow-fast systems. We then extend our analysis to a two-dimensional (2-D) model with circular bulk geometry, for which species can either diffuse inside the cell or become bound to the membrane and undergo a nonlinear reaction-diffusion process. We also consider a nonlocal system of PDEs approximating the dynamics of the 2-D membrane-bulk model in the limit of fast bulk diffusion. In all three model variants we find that mass conservation selects perturbations of spatial modes that simply redistribute mass. In 1-D, only anti-phase oscillations between the two ends of the cell can occur, and in-phase oscillations are excluded. In higher dimensions, no radially symmetric oscillations are observed. Instead, the only instabilities are symmetry-breaking, either corresponding to stationary Turing instabilities, leading to the formation of stationary patterns, or to oscillatory Turing instabilities, leading to traveling and standing waves. Codimension-two Bogdanov—Takens bifurcations occur when the two distinct instabilities coincide, causing traveling waves to slow down and to eventually become stationary patterns. Our work clarifies the effect of geometry and dimensionality on behaviors observed in ma.ss-conserved cell polarity models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Self-Propulsion by Directed Explosive Emulsification

An active droplet system, programmed to repeatedly move autonomously at a specific velocity in a well-defined direction, is demonstrated. Coulombic energy is stored in oversaturated interfacial assemblies of charged nanoparticle-surfactants by an applied DC electric field and can be released on demand. Spontaneous emulsification is suppressed by an increase in the stiffness of the oversaturated assemblies. Rapidly removing the field releases the stored energy in an explosive event that propels the droplet, where thousands of charged microdroplets are ballistically ejected from the surface of the parent droplet. The ejection is made directional by a symmetry breaking of the interfacial assembly, and the combined interaction force of the microdroplet plume on one side of the droplet propels the droplet distances tens of times its size, making the droplet active. The propulsion is autonomous, repeatable, and agnostic to the chemical composition of the nanoparticles. The symmetry-breaking in the nanoparticle assembly controls the microdroplet velocity and direction of propulsion. Finally, this mechanism of droplet propulsion will advance soft micro-robotics, establishes a new type of active matter, and introduces new vehicles for compartmentalized delivery.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modelling the nonlinear plasma response to externally applied three-dimensional fields with the Stepped Pressure Equilibrium Code

Small-amplitude, symmetry-breaking magnetic field perturbations, including resonant magnetic perturbations (RMPs) and error fields, can profoundly impact plasma properties in both tokamaks and stellarators. In this work, we perform the first comparison between the Stepped Pressure Equilibrium Code (SPEC) (a comparatively fast and efficient equilibrium code based on energy-minimisation principles) and M3D-C 1 (a high-fidelity albeit computationally expensive initial-value extended-magnetohydro-dynamic (MHD) code) to assess the conditions under which SPEC can be used to model the nonlinear, non-ideal plasma response to an externally applied (m = 2,n = 1) RMP field in an experimentally relevant geometry. We find that SPEC is able to capture the plasma response in the weakly nonlinear regime – meaning perturbation amplitudes below the threshold for break up of the separatrix and onset of secondary magnetic island formation – when around half of the total toroidal flux is enclosed in the volume containing the q = 2 resonant surface. Further, the observed dependence of SPEC solutions on input parameters, including toroidal flux and the number of volumes into which the plasma is partitioned, indicates that additional exploration of the underlying Multi-Region Relaxed MHD physics model is needed to constrain the choice of parameters. Nonetheless, this work suggests promising applications of SPEC to optimisation and fusion plasma design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Crystallization of polarons through charge and spin ordering transitions in 1T-TaS 2

The interaction of electrons with the lattice in metals can lead to reduction of their kinetic energy to the point where they may form heavy, dressed quasiparticles—polarons. Unfortunately, polaronic lattice distortions are difficult to distinguish from more conventional charge- and spin-ordering phenomena at low temperatures. Here we present a study of local symmetry breaking of the lattice structure on the picosecond timescale in the prototype layered dichalcogenide Mott insulator 1T-TaS 2 using X-ray pair-distribution function measurements. We clearly identify symmetry-breaking polaronic lattice distortions at temperatures well above the ordered phases, and record the evolution of broken symmetry states from 915 K to 15 K. The data imply that charge ordering is driven by polaron crystallization into a Wigner crystal-like state, rather than Fermi surface nesting or conventional electron-phonon coupling. At intermediate temperatures the local lattice distortions are found to be consistent with a quantum spin liquid state.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson–Fischer point in bond dissociation?

Löwdin's symmetry dilemma is an ubiquitous issue in approximate quantum chemistry. In the context of Hartree-Fock (HF) theory, the use of Slater determinants with some imposed constraints to preserve symmetries of the exact problem may lead to physically unreasonable potential energy surfaces. On the other hand, lifting these constraints leads to the so-called broken symmetry solutions that usually provide better energetics, at the cost of losing information about good quantum numbers that describe the state of the system. This behavior has previously been extensively studied in the context of bond dissociation. Here, this paper studies the behavior of different classes of HF spin polarized solutions (restricted, unrestricted, and generalized) in the context of ionization by strong static electric fields. We find that, for simple two electron systems, unrestricted Hartree-Fock (UHF) is able to provide a qualitatively good description of states involved during the ionization process (neutral, singly ionized, and doubly ionized states), whereas RHF fails to describe the singly ionized state. For more complex systems, even though UHF is able to capture some of the expected characteristics of the ionized states, it is constrained to a single M s (diabatic) manifold in the energy surface as a function of field intensity. In this case, a better qualitative picture can be painted by using generalized Hartree-Fock as it is able to explore different spin manifolds and follow the lowest solution due to lack of collinearity constraints on the spin quantization axis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Symmetry breaking during low-temperature domain formation in micron-sized magnetite crystals

We report the results of synchrotron Bragg Coherent x-ray Diffraction Imaging (BCDI) experiments to investigate domain formation in a micron-sized magnetite crystal undergoing the Verwey transition at low temperature. A strong splitting of the measured 311 Bragg reflection was observed in the low-temperature phase, indicating the formation of domains. BCDI revealed pronounced strain distributions, characterized by a clear layered stripe domain structure in real-space. Stripes were seen only along the [001] crystallographic direction, normal to the substrate surface direction, breaking the symmetry of the cubic high-temperature phase. It is argued that other domain directions were suppressed by the sample mounting orientation. More surprisingly, only a single domain orientation was observed, suggesting an additional symmetry-breaking influence originating from the shape of the crystal. Gaining insight into how thermal effects induce the formation of layered or striped phases offers a valuable framework for understanding the development of mesoscopic domains and strain patterns in functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Reexamining circular dichroism in photoemission from a topological insulator

The orbital angular momentum (OAM) of electron states is an essential ingredient for topological and quantum geometric quantities in solids. For example, Dirac surface states with helical spin- and orbital-angular momenta are a hallmark of a 3D topological insulator. Angle-resolved photoemission spectroscopy (ARPES) with variable circular light polarization, known as circular dichroism (CD), has been assumed to be a direct probe of OAM and, by proxy, of the Berry curvature of electronic bands in energy- and momentum-space. Indeed, topological surface states have been shown to exhibit angle-dependent CD (CDAD), and more broadly, CD is often interpreted as evidence of spin-orbit coupling. Meanwhile, it is well-established that CD originates from the photoemission matrix elements, which can have extrinsic contributions related to the experimental geometry and the inherently broken inversion symmetry at the sample surface. Therefore, it is important to broadly examine CD-ARPES to determine the scenarios in which it provides a robust probe of intrinsic material physics. We performed CD-ARPES on the canonical topological insulator Bi 2 ⁢Se 3 over a wide range of incident photon energies. Not only do we observe angle-dependent CD in the surface states, as expected, but we also find CD of a similar magnitude in virtually all bulk bands. Since OAM is forbidden by inversion symmetry in the bulk, we conclude this originates from symmetry-breaking in the photoemission process. Comparison with theoretical calculations supports this view and suggests that “hidden” OAM—localized to atomic sites within each unit cell—contributes significantly. Additional effects, including inter-atomic interference and final-state resonances, are responsible for the rapid variation of the CDAD signal with photon energy.

Sidilkover, Ittai [Tel Aviv University, Tel Aviv (↗
DOE OSTI2025

Reexamining Circular Dichroism in Photoemission From a Topological Insulator

The orbital angular momentum (OAM) of electron states is an essential ingredient for topological and quantum geometric quantities in solids. For example, Dirac surface states with helical spin- and orbital-angular momenta are a hallmark of a 3D topological insulator. Angle-resolved photoemission spectroscopy (ARPES) with variable circular light polarization, known as circular dichroism (CD), has been assumed to be a direct probe of OAM and, by proxy, of the Berry curvature of electronic bands in energy- and momentum-space. Indeed, topological surface states have been shown to exhibit angle-dependent CD (CDAD), and more broadly, CD is often interpreted as evidence of spin-orbit coupling. Meanwhile, it is well-established that CD originates from the photoemission matrix elements, which can have extrinsic contributions related to the experimental geometry and the inherently broken inversion symmetry at the sample surface. Therefore, it is important to broadly examine CD-ARPES to determine the scenarios in which it provides a robust probe of intrinsic material physics. We performed CD-ARPES on the canonical topological insulator $\mathrm{Bi}_2\mathrm{Se}_3$ over a wide range of incident photon energies. Not only do we observe angle-dependent CD in the surface states, as expected, but we also find CD of a similar magnitude in virtually all bulk bands. Since OAM is forbidden by inversion symmetry in the bulk, we conclude this originates from symmetry-breaking in the photoemission process. Comparison with theoretical calculations supports this view and suggests that $\textit{hidden}$ OAM - localized to atomic sites within each unit cell - contributes significantly. Additional effects, including inter-atomic interference and final-state resonances, are responsible for the rapid variation of the CDAD signal with photon energy.

FOS: Physical sciences↗