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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Nematicity and nematic fluctuations in iron-based superconductors

The reduction of rotational symmetry in a crystalline solid driven by an electronic mechanism is referred to as electronic nematicity. This phenomenon – initially thought to be rare – has by now been observed in an increasing number of systems. Here, the iron-based superconductors present an ideal material platform to study nematicity in crystalline solids. Their nematic transition is pronounced, it can be studied with a wide range of experimental techniques; it is easily tunable; and high-quality samples are widely available. As research on nematicity in iron-based materials is now in its second decade, it builds on tremendous progress in theoretical concepts and experimental techniques. Thus, a stage has been reached at which the nematic phase can be addressed with confidence in its full complexity, including momentum-, time- and material- dependence of the order parameter. Important open questions concern the mechanism by which nematicity affects superconducting pairing and normal-state properties, with a central role for the challenging issue of nematic quantum criticality.

Electronic properties and materials↗
DOE OSTI2023

Bogoliubov quasiparticle on the gossamer Fermi surface in electron-doped cuprates

Electron-doped cuprates consistently exhibit strong antiferromagnetic correlations, leading to the prevalent belief that antiferromagnetic spin fluctuations mediate Cooper pairing in these unconventional superconductors. However, early investigations showed that although antiferromagnetic spin fluctuations create the largest pseudogap at hot spots in momentum space, the superconducting gap is also maximized at these locations. This presented a paradox for spin-fluctuation-mediated pairing: Cooper pairing is strongest at momenta where the normal-state low-energy spectral weight is most suppressed. Here we investigate this paradox and find evidence that a gossamer—meaning very faint—Fermi surface can provide an explanation for these observations. We study Nd 2–x Ce x CuO 4 using angle-resolved photoemission spectroscopy and directly observe the Bogoliubov quasiparticles. First, we resolve the previously observed reconstructed main band and the states gapped by the antiferromagnetic pseudogap around the hot spots. Within the antiferromagnetic pseudogap, we also observe gossamer states with distinct dispersion, from which coherence peaks of Bogoliubov quasiparticles emerge below the superconducting critical temperature. Moreover, the direct observation of a Bogoliubov quasiparticle permits an accurate determination of the superconducting gap, yielding a maximum value an order of magnitude smaller than the pseudogap, establishing the distinct nature of these two gaps. Here we propose that orientation fluctuations in the antiferromagnetic order parameter are responsible for the gossamer states.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast formation of topological defects in a two-dimensional charge density wave

Topological defects play a central role in dynamical systems undergoing a non-adiabatic transition. In solids, topological defects as a result of femtosecond laser excitation have attracted increasing interest not only because they are key to understanding phase transitions but also because they can generate a variety of hidden orders that are not accessible in thermal equilibrium. Despite the common occurrence of these defects in a non-equilibrium system, the fundamental limit on how fast they can emerge in solids and the generic pathway for defect creation at such fast timescales have remained open questions. Here we apply ultrafast electron diffraction to study the reciprocal-space signatures of transient defects in a two-dimensional charge density wave, where simultaneous measurements of both defect and phonon dynamics yield a microscopic view of defect formation in the femtosecond regime. We find that one-dimensional domain walls are generated well within 1 ps following photoexcitation, during which the defect growth is not dictated by the amplitude of the order parameter but is mediated by a non-thermal population of longitudinal optical phonons. In conclusion, our work provides a framework for the ultrafast engineering of topological defects that are coupled to specific collective modes, which will prove useful for the dynamical control of non-equilibrium phases in correlated materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Two-dimensional non-equilibrium melting of charged colloids

Thermodynamic two-dimensional melting has been extensively studied in experiments and simulations, and is well predicted by theory. For systems in equilibrium, this transition is well described by the Kosterlitz–Thouless–Halperin–Nelson–Young theory, where melting is directly linked to the unbinding of topological defects. For driven, non-equilibrium melting and other non-equilibrium phase transitions, the picture is less clear. Here, in this work, we study the two-dimensional melting of a crystal of charged colloids. By randomly replacing some charged colloids with magnetic colloids, we can melt our system by rotating a fraction of the particles to create non-equilibrium, hydrodynamic random flows and local stresses. We can also melt it thermally by changing the particle number density. We find that an effective temperature approach cannot explain the results of our driven system. Rather, in both experiments and simulations, we observe that plotting the hexatic order parameter and the hexatic correlation’s exponent versus the density of disclinations and dislocations, respectively, yields universal curves. This implies that in our systems, two-dimensional melting depends directly on the density of topological defects and is independent of whether thermal or non-equilibrium forces generate them.

critical phenomena↗
DOE OSTI2025

Topological prethermal strong zero modes on superconducting processors

Abstract Symmetry-protected topological phases 1–4 cannot be described by any local order parameter and are beyond the conventional symmetry-breaking model 5 . They are characterized by topological boundary modes that remain stable under symmetry respecting perturbations 1–4,6–8 . In clean, gapped systems without disorder, the stability of these edge modes is restricted to the zero-temperature manifold; at finite temperatures, interactions with mobile thermal excitations lead to their decay 9–11 . Here we report the observation of a distinct type of topological edge mode 12–14 , which is protected by emergent symmetries and persists across the entire spectrum, in an array of 100 programmable superconducting qubits. Through digital quantum simulation of a one-dimensional disorder-free stabilizer Hamiltonian, we observe robust long-lived topological edge modes over up to 30 cycles for a wide range of initial states. We show that the interaction between these edge modes and bulk excitations can be suppressed by dimerizing the stabilizer strength, leading to an emergent U(1) × U(1) symmetry in the prethermal regime of the system. Furthermore, we exploit these topological edge modes as logical qubits and prepare a logical Bell state, which exhibits persistent coherence, despite the system being disorder-free and at finite temperature. Our results establish a viable digital simulation approach 15–18 to experimentally study topological matter at finite temperature and demonstrate a potential route to construct long-lived, robust boundary qubits in disorder-free systems.

Science & Technology - Other Topics↗
DOE OSTI2020

Sign changing pairing in single layer FeSe/SrTiO3 revealed by nonmagnetic impurity bound states

Abstract The discovery of high-temperature superconductivity in single layer FeSe epitaxially grown on SrTiO 3 (001) substrates has instigated extensive debate over whether its pairing symmetry is conventional sign-preserving s -wave or unconventional sign-changing. Here, we probe the pairing state for single layer FeSe/SrTiO 3 grown by molecular beam epitaxy using scanning tunneling microscopy/spectroscopy. We observe robust in-gap bound states induced by non-magnetic Fe-vacancy defects within the Fe-plane, which exhibit strong spatial electron-hole asymmetry with two-fold symmetry in hole states and four-fold in electron states. The bound states exhibit no energy shift or splitting under an applied magnetic field, consistent with a sign-changing order parameter. This is further confirmed by defect bound state quasiparticle interference that shows a sign-changing behavior with a pair of corresponding peaks at the positive and negative energies near the impurity bound states. Our findings provide unambiguous evidence for a sign-changing pairing symmetry for single layer FeSe/SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spectroscopic signatures of time-reversal symmetry breaking superconductivity

The collective mode spectrum of a symmetry-breaking state, such as a superconductor, provides crucial insight into the nature of the order parameter. In this work, we study two collective modes which are unique to unconventional superconductors that spontaneously break time reversal symmetry. We show that these modes are coherent and underdamped for a wide variety of time-reversal symmetry breaking superconducting states. By further demonstrating that these modes can be detected using a number of existing experimental techniques, we propose that our work can be leveraged as a form of “collective mode spectroscopy” that drastically expands the number of experimental probes capable of detecting time-reversal symmetry breaking in unconventional superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Phonon-assisted formation of an itinerant electronic density wave

Abstract Electronic instabilities drive ordering transitions in condensed matter. Despite many advances in the microscopic understanding of the ordered states, a more nuanced and profound question often remains unanswered: how do the collective excitations influence the electronic order formation? Here, we experimentally show that a phonon affects the spin density wave (SDW) formation after an SDW-quench by femtosecond laser pulses. In a thin film, the temperature-dependent SDW period is quantized, allowing us to track the out-of-equilibrium formation path of the SDW precisely. By exploiting its persistent coupling to the lattice, we probe the SDW through the transient lattice distortion, measured by femtosecond X-ray diffraction. We find that within 500 femtoseconds after a complete quench, the SDW forms with the low-temperature period, directly bypassing a thermal state with the high-temperature period. We argue that a wavevector-matched phonon launched by the quench changes the formation path of the SDW through the dynamic pinning of the order parameter.

42 ENGINEERING↗
DOE OSTI2022

Quantifying the role of the lattice in metal–insulator phase transitions

Many materials exhibit phase transitions at which both the electronic properties and the crystal structure change. Some authors have argued that the change in electronic order is primary, with the lattice distortion a relatively minor side-effect, and others have argued that the lattice distortions play an essential role in the energetics of the transition. In this paper, we introduce a formalism that resolves this long-standing problem. The methodology works with any electronic structure method that produces solutions of the equation of state determining the electronic order parameter as a function of lattice distortion. We use the formalism to settle the question of the physics of the metal–insulator transitions in the rare-earth perovskite nickelates (RNiO 3 ) and Ruddlesden–Popper calcium ruthenates (Ca 2 RuO 4 ) in bulk, heterostructure, and epitaxially strained thin film forms, finding that electron-lattice coupling is key to stabilizing the insulating state in both classes of materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Charge-density-wave quantum critical point under pressure in 2 H -TaSe 2

The presence of a quantum-critical point (QCP) at which a nearby ordered phase is suppressed to zero temperature is often invoked to explain emergent quantum phases, e.g. superconductivity. Yet, identifying a QCP and establishing its correlation with superconductivity remains challenging. Materials featuring charge-density-wave (CDW) order and superconductivity offer a clear scenario as both states can be associated with electron-phonon coupling. Here, we uncover a CDW-QCP and demonstrate its interrelation with superconductivity in the prototypical transition-metal dichalcogenide 2 H -TaSe 2 . We determine the evolution of the CDW state up to and beyond its suppression at the critical pressure p c = 19.9(1) GPa by means of X-ray diffraction and inelastic X-ray scattering measurements providing a full crystallographic refinement of the commensurate CDW superstructure. The pressure-induced CDW-QCP in close vicinity to the maximum superconducting transition temperature. Ab-initio lattice dynamical calculations corroborate that 2 H -TaSe 2 features order-parameter fluctuation enhanced superconductivity and can serve as a paradigm to investigate superconductivity near a CDW-QCP.

critical phenomena↗
DOE OSTI2020

All-atom molecular dynamics simulations of weak polyionic brushes: influence of charge density on the properties of polyelectrolyte chains, brush-supported counterions, and water molecules

All atom molecular dynamics (MD) simulations of planar Na+-counterion-neutralized polyacrylic acid (PAA) brushes are performed for varying degrees of ionization (and thereby varying charge density) and varying grafting density. Variation in the PE charge density (or degree of ionization) and grafting density leads to massive changes of the properties of the PE molecules (quantified by the changes in the height and the mobility of the PE brushes) as well as the local arrangement and distribution of the brush-supported counterions and water molecules within the brushes. The effect on the counterions is manifested by the corresponding variation of the counterion mobility, counterion concentration, extent of counterion binding to the charged site of the PE brushes, water-in-salt-like structure formation, and counterion-water–oxygen radial distribution function within the PE brushes. On the other hand, the effect on water molecules is manifested by the corresponding variation of water–oxygen–water–oxygen RDF, local water density, water–water and water–PE functional group hydrogen bond networks, static dielectric constant of water molecules, orientational tetrahedral order parameter, and water mobility. Enforcing such varying degree of ionization of weak polyelectrolytes is possible by changing the pH of the surrounding medium. Thus, our results provide insights into the changes in microstructure (at the atomistic level) of weak polyionic brushes at varying pH. Finally, we anticipate that this knowledge will prove to be vital for the efficient design of several nano-scale systems employing PE brushes such as nanomechanical gates, current rectifiers, etc.

42 ENGINEERING↗
DOE OSTI2020

Exploring phase transitions and magnetoelectric coupling of epitaxial asymmetric multilayer heterostructures

Magnetoelectric (ME) heterostructures can exhibit higher magnetic and ferroelectric ordering temperatures along with large ME coupling compared to single-phase multiferroic materials. We synthesized Pb(Fe 0.5 Nb 0.5 )O 3 (PFN)/Ni 0.65 Zn 0.35 Fe 2 O 4 (NZFO)/Pb(Fe 0.5 Nb 0.5 )O 3 (PFN)/Ni 0.65 Zn 0.35 Fe 2 O 4 (NZFO)/Pb(Fe 0.5 Nb 0.5 )O 3 (PFN) multilayer heterostructures having dimensions of 40/10/40/10/40 nm. High quality epitaxial growth of these heterostructures was confirmed via X-ray diffraction (XRD) and selected area electron diffraction (SAED) patterns. These nanostructures show well saturated polarization (~52 μC cm -2 ) and magnetization (~62 emu cm -3 ) at room temperature (RT). The magnetic and ferroelectric transitions occur well above RT. These heterostructures exhibit relaxor behavior and undergo 2nd order ferroelectric phase transition. Magnetodielectric measurements show significant coupling between the magnetic and electrical order parameters at RT. These characteristics of the heterostructures make them suitable as potential candidates for ultra-low power memory, spintronics, and different multifunctional (micro)nanoscale device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Control of liquid crystals combining surface acoustic waves, nematic flows, and microfluidic confinement

The optical properties of liquid crystals serve as the basis for display, diagnostic, and sensing technologies. Such properties are generally controlled by relying on electric fields. In this work, we investigate the effects of microfluidic flows and acoustic fields on the molecular orientation and the corresponding optical response of nematic liquid crystals. Several previously unknown structures are identified, which are rationalized in terms of a state diagram as a function of the strengths of the flow and the acoustic field. The new structures are interpreted by relying on calculations with a free energy functional expressed in terms of the tensorial order parameter, using continuum theory simulations in the Landau-de Gennes framework. Taken together, the findings presented here offer promise for the development of new systems based on combinations of sound, flow, and confinement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Modeling active nematics via the nematic locking principle

Active nematic systems consist of rod-like internally driven subunits that interact with one another to form large-scale coherent flows. They are important examples of far-from-equilibrium fluids, which exhibit a wealth of nonlinear behavior. This includes active turbulence, in which topological defects in the nematic order braid around one another in a chaotic fashion. One of the most studied examples of active nematics consists of a dense two-dimensional layer of microtubules, crosslinked by kinesin molecular motors that inject extensile deformations into the fluid. Though numerous theoretical studies have modeled microtubule-based active nematics, no consensus has emerged on how to fully and quantitatively capture the features of the experimental system. Here, to better understand the theoretical foundations for modeling this system, we propose a fundamental principle we call the nematic locking principle—individual microtubules cannot rotate without all neighboring microtubules also rotating. Physically, this is justified by the high density of the microtubules, their elongated nature, and their corresponding steric interactions. We assert that the nematic locking principle holds throughout the majority of the material, but breaks down in the neighborhood of topological defects and other regions of low density. We derive the most general nematic transport equation consistent with this principle and also derive the most general term that violates it, introducing fracturing into the material. We then examine the standard Beris–Edwards approach, commonly used to model this system, and show that it violates the nematic locking principle throughout the majority of the material due to fracturing. We then propose a modification to the Beris–Edwards model that enforces nematic locking nearly everywhere. This modification shuts off fracturing except in regions where the order parameter (a proxy for density) is reduced. In these regions fracturing is turned on. The resulting simulations in turn show strong nematic locking throughout the bulk of the material, with narrow bands of fracturing, consistent with experimental observation. One additional advantage of enforcing nematic locking is that nontrivial stationary state solutions, common in Beris–Edwards simulations but not seen in experiments, are eliminated.

Mitchell, Kevin A. [Univ. of California, Merced, C↗
DOE OSTI2024

Microscopic origin of criticality at macroscale in QCD chiral phase transition

We reveal that the criticality of the chiral phase transition in QCD at the macroscale arises from the microscopic energy levels of its fundamental constituents, the quarks. We establish a novel relation between cumulants of the chiral order parameter (i.e., chiral condensate) and correlations among the energy levels of quarks (i.e., eigenspectra of the massless Dirac operator), which naturally leads to a generalization of the Banks-Casher relation. Based on this novel relation and through (2+1)-flavor lattice QCD calculations using the HISQ action with varying light quark masses in the vicinity of the chiral phase transition, we demonstrate that the correlations among the infrared part of the Dirac eigenspectra exhibit same universal scaling behaviors as expected of the cumulants of the chiral condensate. We find that these universal scaling behaviors extend up to the physical values of the up and down quark masses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields

While most phase transformations, e.g., ferroelectric or ferromagnetic, can be first or second order depending on external applied fields, martensitic transformations in metallic alloys are nearly universally first order. We demonstrate that epitaxial stress originating from the incorporation of a tailored second phase can modify the free energy landscape that governs the phase transition and change its order from first to second. High-fidelity molecular dynamics simulations show a remarkable change in the character of the martensitic transformation in Ni–Al alloys near the critical point. We observe the continuous evolution of the transformation order parameter and scaling with power-law exponents comparable to those in other ferroic transitions exhibiting critical behavior. Our theoretical work provides a foundation for recent experimental and computational results on martensites near critical points.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Inverse methods for design of soft materials

Functional soft materials, comprising colloidal and molecular building blocks that self-organize into complex structures as a result of their tunable interactions, enable a wide array of technological applications. Inverse methods provide a systematic means for navigating their inherently high-dimensional design spaces to create materials with targeted properties. Furthermore, while multiple physically motivated inverse strategies have been successfully implemented in silico, their translation to guiding experimental materials discovery has thus far been limited to a handful of proof-of-concept studies. In this perspective, we discuss recent advances in inverse methods for design of soft materials that address two challenges: (1) methodological limitations that prevent such approaches from satisfying design constraints and (2) computational challenges that limit the size and complexity of systems that can be addressed. Strategies that leverage machine learning have proven particularly effective, including methods to discover order parameters that characterize complex structural motifs and schemes to efficiently compute macroscopic properties from the underlying structure. We also highlight promising opportunities to improve the experimental realizability of materials designed computationally, including discovery of materials with functionality at multiple thermodynamic states, design of externally directed assembly protocols that are simple to implement in experiments, and strategies to improve the accuracy and computational efficiency of experimentally relevant models.

36 MATERIALS SCIENCE↗