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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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At least 163 records · Page 9
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DOE OSTI2022

Effective field theory of pairing rotations

Pairing rotations are the low-energy excitations of finite superfluid systems, connecting systems that differ in their number of Cooper pairs. This paper presents a model-independent derivation of pairing rotations within an effective theory that exploits the emergent breaking of U(1) phase symmetries. The symmetries are realized nonlinearly and the Nambu-Goldstone modes depend only on time because the system is finite. Semimagic nuclei exhibit pairing rotational bands while the pairing spectrum becomes an elliptical paraboloid for open-shell nuclei. Model-independent relations between double charge-exchange reactions and α particle capture or knockout in open-shell nuclei are in analogy to the pair transfer reactions in a single superfluid. Odd semimagic nuclei are described by coupling a fermion to the superfluid. Furthermore, the leading-order theories reproduce data for pairing rotational bands within uncertainty estimates.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B' from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (~98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A' is the most important feature for predicting clear layered ordering, which in turn depends on the B and B' charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. Here, the trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

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

First-Principles Assessment of ZnTe and CdSe as Prospective Tunnel Barriers at the InAs/Al Interface

Majorana zero modes are predicted to emerge in semiconductor/ superconductor interfaces, such as InAs/Al. Majorana modes could be utilized for fault tolerant topological qubits. However, their realization is hindered by materials challenges. The coupling between the superconductor and the semiconductor may be too strong for Majorana modes to emerge, due to effective doping of the semiconductor by the metallic contact. This could be mediated by adding a tunnel barrier of controlled thickness. We use density functional theory (DFT) with Hubbard U corrections, whose values are machine-learned via Bayesian optimization (BO), to assess ZnTe and CdSe as prospective tunnel barriers for the InAs/Al interface. The results of DFT +U(BO) for ZnTe are validated by comparison to angle resolved photoemission spectroscopy (ARPES). We then study bilayer interfaces of the three semiconductors with each other and with Al, as well as trilayer interfaces with a varying number of ZnTe or CdSe layers inserted between InAs and Al. We find that 16 atomic layers of either material completely insulate the InAs from metal induced gap states (MIGS). However, ZnTe and CdSe differ significantly in their band alignment, such that ZnTe forms an effective barrier for electrons, whereas CdSe forms a barrier for holes. Because of Fermi level pinning in the conduction band at the interface, only electron transport is relevant for InAs-based Majorana devices. Therefore, ZnTe is the better choice. Based on the results of our simulations, we suggest conducting experiments with ZnTe barriers in the thickness range of 6–18 atomic layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Terahertz electric-field-driven dynamical multiferroicity in SrTiO 3

The emergence of collective order in matter is among the most fundamental and intriguing phenomena in physics. In recent years, the dynamical control and creation of novel ordered states of matter not accessible in thermodynamic equilibrium is receiving much attention. The theoretical concept of dynamical multiferroicity has been introduced to describe the emergence of magnetization due to time-dependent electric polarization in non-ferromagnetic materials. In simple terms, the coherent rotating motion of the ions in a crystal induces a magnetic moment along the axis of rotation. Here we provide experimental evidence of room-temperature magnetization in the archetypal paraelectric perovskite SrTiO 3 due to this mechanism. We resonantly drive the infrared-active soft phonon mode with an intense circularly polarized terahertz electric field and detect the time-resolved magneto-optical Kerr effect. A simple model, which includes two coupled nonlinear oscillators whose forces and couplings are derived with ab initio calculations using self-consistent phonon theory at a finite temperature, reproduces qualitatively our experimental observations. A quantitatively correct magnitude was obtained for the effect by also considering the phonon analogue of the reciprocal of the Einstein–de Haas effect, which is also called the Barnett effect, in which the total angular momentum from the phonon order is transferred to the electronic one. Our findings show a new path for the control of magnetism, for example, for ultrafast magnetic switches, by coherently controlling the lattice vibrations with light.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Visualizing interaction-driven restructuring of quantum Hall edge states

Many topological phases host gapless boundary modes that can be dramatically modified by electronic interactions. Even for the long-studied edge modes of quantum Hall phases, forming at the boundaries of two-dimensional (2D) electron systems, the nature of such interaction-induced changes has been elusive. Despite advances made using local probes, key experimental challenges persist: the lack of direct information about the internal structure of edge states on microscopic scales, and complications from edge disorder. Here, we use scanning tunneling microscopy (STM) to image pristine electrostatically defined quantum Hall edge states in graphene with high spatial resolution and demonstrate how correlations dictate the structures of edge channels on both magnetic and atomic length scales. For integer quantum Hall states in the zeroth Landau level, we show that interactions renormalize the edge velocity, dictate the spatial profile for copropagating modes, and induce unexpected edge valley polarization that differ from those of the bulk. While some of our findings can be understood by mean-field theory, others show breakdown of this picture, highlighting the roles of edge fluctuations and inter-channel couplings. We also extend our measurements to spatially resolve the edge state of fractional quantum Hall phases and detect spectroscopic signatures of interactions in this chiral Luttinger liquid. Furthermore, our study establishes STM as a promising tool for exploring edge physics of the rapidly expanding 2D topological phases, including newly realized fractional Chern insulators.

Electronic properties and materials↗
DOE OSTI2024

Perturbations of Gibbons-Maeda black holes in Einstein-Maxwell-dilaton theories

The study of perturbations around black hole backgrounds in general relativity and Einstein-Maxwell theory has a long history, going back to the work of Regge and Wheeler in the 1950s. As part of a broader investigation of perturbations around black holes in supergravity, we describe here our results for the perturbations around the Gibbons-Maeda static charged black holes in a class of Einstein-Maxwell-Dilaton theories. Our analysis follows the general strategy developed by Chandrasekhar and Xanthopoulos for the perturbations of the Reissner-Nordström black hole. Here, the analysis is considerably more involved, because of the presence of the dilaton field, which couples to the other polar modes. We nonetheless find that the problem is completely solvable, in the sense that one can separate variables and eventually describe all the perturbations in terms of diagonalised second-order radial equations. We are able to prove the mode stability of all the Gibbons-Maeda black hole solutions. Published by the American Physical Society 2024

Pope, C. N. (ORCID:0000000284012564)↗
DOE OSTI2022

Dissipative Superradiant Spin Amplifier for Enhanced Quantum Sensing

Quantum metrology protocols exploiting ensembles of N two-level systems and Ramsey-style measurements are ubiquitous. However, in many cases excess readout noise severely degrades the measurement sensitivity; in particular in sensors based on ensembles of solid-state defect spins. We present a dissipative “spin-amplification” protocol that allows us to dramatically improve the sensitivity of such schemes, even in the presence of realistic intrinsic dissipation and noise. Our method is based on exploiting collective (i.e., superradiant) spin decay, an effect that is usually seen as a nuisance because it limits spin-squeezing protocols. We show that our approach can allow a system with a highly imperfect spin readout to approach standard-quantum-limit-like scaling in N within a factor of 2, without needing to change the actual readout mechanism. Our ideas are compatible with several state-of-the-art experimental platforms where an ensemble of solid-state spins (NV centers, SiV centers) is coupled to a common microwave or mechanical mode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Anharmonic strong-coupling effects at the origin of the charge density wave in CsV 3 Sb 5

The formation of charge density waves is a long-standing open problem, particularly in dimensions higher than one. Various observations in the vanadium antimonides discovered recently further underpin this notion. Here, we study the Kagome metal CsV3Sb5 using polarized inelastic light scattering and density functional theory calculations. We observe a significant gap anisotropy with 2Δ max /κ B T CDW ≈ 20, far beyond the prediction of mean-field theory. The analysis of the A 1g and E 2g phonons, including those emerging below T CDW , indicates strong phonon-phonon coupling, presumably mediated by a strong electron-phonon interaction. Similarly, the asymmetric Fano-type lineshape of the A 1g amplitude mode suggests strong electron-phonon coupling below T CDW . The large electronic gap, the enhanced anharmonic phonon-phonon coupling, and the Fano shape of the amplitude mode combined are more supportive of a strong-coupling phonon-driven charge density wave transition than of a Fermi surface instability or an exotic mechanism in CsV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. Here we compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational modes using hybrid density functional theory (DFT) and computing relative energies of stationary points with double-hybrid (DH) DFT. A benchmark comparison is performed to assess the quality of DH-DFT data using reference energy differences obtained using a complete-basis-limit coupled-cluster (CC) composite method. The associated large-basis CC computations were enabled by a new general-purpose pseudopotential capability implemented as part of this work. Dispersion-corrected parameter-free DH-DFT methods, namely PBE0-DH-D3(BJ) and PBE-QIDH-D3(BJ), provided mean unsigned errors within chemical accuracy (1 kcal mol -1 ) for a set of barrier heights corresponding to the most energetically favorable initiation steps. The hydrolysis mechanism is found to proceed via intermolecular hydrogen transfer within van der Waals complexes involving UF 6 , UF 5 OH, and UOF 4 , in agreement with previous studies, followed by the formation of a previously unappreciated dihydroxide intermediate, UF 4 (OH) 2 . The dihydroxide is predicted to form under both kinetic and thermodynamic control, and, unlike the alternate pathway leading to the UO 2 F 2 monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

First Measurement of Drift-Alfvén Wave Polarization in Magnetically Confined Fusion Plasmas

Polarization of drift-Alfvén waves, defined as the ratio of electrostatic to electromagnetic fluctuations, has remained unmeasurable in fusion plasmas for decades, despite its pivotal role in understanding wave dynamics and their impact on plasmas. We report the first measurements of drift-Alfvén wave polarization in a hot, magnetically-confined plasma. Here, the breakthrough is enabled by a novel methodology developed from gyrokinetic theory, utilizing fluctuations of electron temperature and density. Analysis of data from the DIII-D tokamak reveals that the waves above the geodesic acoustic mode frequency exhibit dominant electromagnetic polarization, whereas lower frequency waves show a mix of electromagnetic and electrostatic polarization, indicating a strong coupling between shear Alfvén waves and drift-acoustic waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

N -way parametric frequency beamsplitter for quantum photonics

Optical networks are the leading platform for the transfer of information due to their low loss and ability to scale to many information channels using optical frequency modes. To fully leverage the quantum properties of light in this platform, it is desired to manipulate higher-dimensional superpositions by orchestrating linear, beamsplitter-type interactions between several channels simultaneously. We propose a method of achieving simultaneous, all-to-all coupling between N optical frequency modes via N -way Bragg-scattering four-wave mixing. By exploiting the frequency degree of freedom, additional modes can be multiplexed in an interaction medium of fixed volume and loss while avoiding the introduction of excess noise. We generalize the theory of the frequency-encoded two-mode interaction to N modes under this four-wave-mixing approach, finding that arbitrary unitary transformations are possible through successive four-wave-mixing pump configurations. We experimentally verify the quantum nature of this scheme by demonstrating three-way multiphoton interference. Two input photons are shared among three frequency modes and display interference differing from that of two classical (coherent-state) inputs. These results show the potential of our approach for the scalability of photonic quantum information processing to general N -mode systems in the frequency domain. Published by the American Physical Society 2025

Oliver, Richard (ORCID:0000000207760657)↗
DOE OSTI2021

On the Effect of Beating during Nonlinear Frequency Chirping

Spectroscopic analyses of energetic particle (EP) driven bursts of MHD fluctuations in magnetically confined plasmas often exhibit chirps that occur simultaneously in groups of two or more. While the superposition of oscillations at multiple frequencies necessarily causes beating in the signal acquired by a localized external probe, self-consistent hybrid simulations of chirping EP modes in a JT-60U tokamak plasma have demonstrated the possibility of global beating, where the mode's electromagnetic field vanishes globally between beats and reappears with opposite phase [Bierwage et al., Nucl. Fusion 57, 016036 (2017)]. This implies that there can be a single coherent field mode that oscillates at multiple frequencies simultaneously when it is resonantly driven by multiple density waves in EP phase space. Conversely, this means that the EP density waves are mutually coupled and interfere with each other via the jointly driven field, a mechanism ignored in some theories of chirping. In this thesis-style treatise, we study the role of field pulsations in general and beating in particular using the Hamiltonian guiding center orbit-following code ORBIT with a reduced wave-particle interaction model in realistic geometry. Beating is found to drive the evolution of EP phase space structures. Additionally, a key mechanism is the pulsation of effective phase space islands combined with the alternation of their effective O- and X-points due to phase jumps between each beat. Observations: (1) Beating causes density wave fronts to advance radially in a pulsed manner and the resulting chirps become staircase-like. (2) The pulsations facilitate convective transfer of material between neighboring layers of phase space density waves. On the one hand, this may inhibit the early detachment of solitary phase space vortices. On the other hand, it facilitates the accumulation of hole and clump fragments into larger structures. (3) Long-range chirping is observed when massive holes or clumps detach and drift away from the turbulent belt around the seed resonance. It is remarkable that the detached vortices remain robust and,on average, maintain their concentric nested layers while being visibly perturbed by the field's continued beating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Electronic and vibrational properties of bulk Cr 2 Ge 2 Te 6 from first-principles calculations

Here we use density functional theory based ab initio calculations to investigate the structural, vibrational, magnetic, and electronic properties of the layered ferromagnet Cr 2 Ge 2 Te 6 (CGT) that has attracted attention for potential spintronic applications. We optimize the structure for a fixed c/a ratio. Our results are in excellent agreement with experimental data on structure, phonons, and electronic properties. The use of van der Waals interactions and relativistic spin-orbit coupling yields accurate lattice constants and interlayer distances. Simultaneously, the adopted theoretical methods lead to a rigorous description of the vibrational normal modes, as well as the valence bands, that are in excellent agreement with Raman spectroscopy and angle-resolved photoemission spectroscopy spectra, respectively. The magnetic moment is slightly overestimated, and the magnetic anisotropy has the correct sign but is greater in magnitude than that in experiment. We find that inclusion of the on-site Coulomb repulsion on Cr−3d orbitals worsens agreement with experiment, in contrast to previous studies. Our results provide a path toward ab initio analysis of magnetic heterostructures based on CGT.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Topological orders of monopoles and hedgehogs: From electronic and magnetic spin-orbit coupling to quarks

Topological states of matter are, generally, quantum liquids of conserved topological defects. We establish this by constructing and analyzing topological field theories which introduce gauge fields to describe the dynamics of singularities in the original field configurations. In this work, homotopy groups are utilized to identify topologically protected singularities, and the conservation of their protected number is captured by a topological action term that unambiguously obtains from the given set of symmetries. Stable phases of these theories include quantum liquids with emergent massless Abelian and non-Abelian gauge fields, as well as topological orders with long-range quantum entanglement, fractional excitations, boundary modes, and unconventional responses to external perturbations. This paper focuses on the derivation of topological field theories and basic phenomenological characterization of topological orders associated with homotopy groups π n (S n ), n ≥ 1 . These homotopies govern monopole and hedgehog topological defects in d = n + 1 dimensions, and enable the generalization of both weakly interacting and fractional quantum Hall liquids of vortices to d > 2 . Hedgehogs have not been in the spotlight so far, but they are particularly important defects of magnetic moments because they can be stimulated in realistic systems with spin-orbit coupling, such as chiral magnets and d = 3 topological materials. We predict topological orders in systems with U(1) × Spin(d) symmetry in which fractional electric charge attaches to hedgehogs. Monopoles, the analogous defects of charge or generic U(1) currents, may bind to hedgehogs via Zeeman effect, or effectively emerge in purely magnetic systems. The latter can lead to spin liquids with different topological orders than that of the resonant valence bond spin liquid. Charge fractionalization of quarks in atomic nuclei is also seen as possibly arising from the charge-hedgehog attachment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Approaching the self-dual point of the sinh-Gordon model

One of the most striking but mysterious properties of the sinh-Gordon model (ShG) is the b → 1/b self-duality of its S-matrix, of which there is no trace in its Lagrangian formulation. Here b is the coupling appearing in the model’s eponymous hyperbolic cosine present in its Lagrangian, cosh(bΦ). In this paper we develop truncated spectrum methods (TSMs) for studying the sinh-Gordon model at a finite volume as we vary the coupling constant. We obtain the expected results for b << 1 and intermediate values of b, but as the self-dual point b = 1 is approached, the basic application of the TSM to the ShG breaks down. We find that the TSM gives results with a strong cutoff Ec dependence, which disappears according only to a very slow power law in Ec. Standard renormalization group strategies — whether they be numerical or analytic — also fail to improve upon matters here. We thus explore three strategies to address the basic limitations of the TSM in the vicinity of b = 1. In the first, we focus on the small-volume spectrum. We attempt to understand how much of the physics of the ShG is encoded in the zero mode part of its Hamiltonian, in essence how ‘quantum mechanical’ vs ‘quantum field theoretic’ the problem is. In the second, we identify the divergencies present in perturbation theory and perform their resummation using a supra-Borel approximate. In the third approach, we use the exact form factors of the model to treat the ShG at one value of b as a perturbation of a ShG at a different coupling. In the light of this work, we argue that the strong coupling phase b > 1 of the Lagrangian formulation of model may be different from what is naïvely inferred from its S-matrix. In particular, we present an argument that the theory is massless for b > 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Topology and spectral entanglement in cavity-mediated photon scattering

Here, we develop a microscopic diagrammatic theory for cavity-mediated photon scattering in a topological one-dimensional insulator described by the Su–Schrieffer–Heeger model. Within the velocity-gauge formulation, we derive the photon self-energy and vertex corrections arising from virtual electron–hole excitations coupled to a quantized cavity mode, and we evaluate the resulting polariton dispersion and two-photon correlation spectra. Our analysis shows that vacuum fluctuations of the cavity field induce a momentum-resolved self-energy that mixes conduction and valence bands through virtual photon exchange, producing interband hybridization and avoided crossings in the electronic dispersion. This “cavity dressing” is symmetry-dependent, vanishing at the Brillouin-zone edge where the dipole matrix element is zero, and its strength is controlled by the spatial coherence range ζ ≈ (l c /a) 2 of virtual excitations. We further examine how the cavity modifies nonlinear optical observables, including the Kerr nonlinearity and biphoton spectral entanglement, and identify the regimes where these effects become sensitive to the underlying topological phase. The theoretical framework established here provides a unified description of light–matter coupling in topological and polaritonic systems, bridging solid-state cavity QED with the emerging field of cavity-modified quantum materials. Our results suggest that engineered photonic environments can coherently reshape the electronic landscape of topological insulators, offering new routes to control collective electronic and optical phenomena through vacuum-field fluctuations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗