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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Stability Criteria for Self-Propagating Reaction Waves in Co/Al Multilayers

The propagation of self-sustained formation reactions in sputter-deposited Co/Al multilayers is known to exhibit a design-dependent instability. Multilayers having thin bilayers (<55 nm period) exhibit stable propagating waves, whereas those with a larger period react unstably. The specific two-dimensional (2D) instability observed involves the transverse propagation of a band in front of a stalled front commonly referred to as a “spin band.” Previous finite-element studies have shown that these instabilities are thermodynamically driven by the forward conduction of heat away from the flame front. However, the magnitude of that loss is inherently tied to the bilayer design in traditional bimetallic multilayers, which couples any proposed stability criteria to a varying critical diffusion distance. Here, this work utilizes a recently developed class of materials known as “inert-mediated reactive multilayers” to decouple the thermodynamic and kinetic contributions to propagating wave stability by reducing the stored chemical energy density in normally stable bilayer designs. By depositing an inert product phase (B2-CoAl) within the mid-plane of Co and Al reactant layers, spin instabilities arise as a function of both diluted volume and critical diffusion distance. From there, a stability criterion is determined for Co/Al multilayers based on enthalpy loss from the reaction zone, and its physical significance is explored.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Superconducting valence bond fluid in lightly doped eight-leg $t-J$ cylinders

Superconductivity in doped quantum paramagnets has been a subject of long theoretical inquiry. In this work, we report a density matrix renormalization group study of lightly doped $t-J$ models on the finite-width square lattice (doped hole densities $δ$ = 1/12 and 1/8) with parameters for which previous studies have suggested that the undoped system in 2D is either a quantum spin liquid or a valence bond crystal. Our studies are performed on cylinders with width up to 8. Here, ground-state correlations are found to be nearly identical for the “doped quantum spin liquid” and “doped valence bond crystal.” Upon increasing the cylinder widths from 4 to 8, we observed a significant strengthening of the quasi-long-range superconducting correlations and a dramatic suppression of any “competing” charge density wave order. Extrapolating from the observed behavior of the width eight cylinders, we speculate that the system has a nodeless $d$-wave superconducting ground state in the 2D limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Intertwined density waves in a metallic nickelate

Nickelates are a rich class of materials, ranging from insulating magnets to superconductors. But for stoichiometric materials, insulating behavior is the norm, as for most late transition metal oxides. Notable exceptions are the 3D perovskite LaNiO 3 , an unconventional paramagnetic metal, and the layered Ruddlesden-Popper phases R 4 Ni 3 O 10 , (R = La, Pr, Nd). The latter are particularly intriguing because they exhibit an unusual metal-to-metal transition. Here, we demonstrate that this transition results from an incommensurate density wave with both charge and magnetic character that lies closer in its behavior to the metallic density wave seen in chromium metal than the insulating stripes typically found in single-layer nickelates like La 2-x Sr x NiO 4 . We identify these intertwined density waves as being Fermi surface-driven, revealing a novel ordering mechanism in this nickelate that reflects a coupling among charge, spin, and lattice degrees of freedom that differs not only from the single-layer materials, but from the 3D perovskites as well.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗
DOE OSTI2024

Wake forces in a background of quadratically coupled mediators

Two particles can exert forces on each other when embedded in a sea of weakly coupled particles. These “wake forces” occur whenever the source and target particles have quadratic interactions with the mediating particles; they are proportional to the ambient energy density and typically have a range of order the characteristic de Broglie wavelength of the background. The effect can be understood as source particles causing a disturbance in the background waves—a wake—which subsequently interacts with the target particles. Wake forces can be mediated by bosons or fermions, can have spin dependence, may be attractive or repulsive, and have a generally anisotropic spatial profile and range that depends on the phase-space distribution of the ambient particles. In this work, I investigate the application of wake forces to dark matter searches, recast existing limits on short-range forces into leading constraints on dark matter with quadratic couplings, and sketch out potential experimental modifications to optimize sensitivity. Wake forces occur in the Standard Model: the presence of the cosmic neutrino background induces a millimeter-range force about 22 orders of magnitude weaker than gravity. Wake forces may also be relevant in condensed-matter and atomic physics. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Scanning SQUID study of ferromagnetism and superconductivity in infinite-layer nickelates

Infinite-layer nickelates R 1-x Sr x NiO 2 (R = La, Pr, Nd) are a class of superconductors with structural similarities to cuprates. Although long-range antiferromagnetic order has not been observed for these materials, magnetic effects such as antiferromagnetic spin fluctuations and spin-glass behavior have been reported. Different experiments have drawn different conclusions about whether the pairing symmetry is s or d wave. In this paper, we applied a scanning superconducting quantum interference device (SQUID) to probe the magnetic behavior of film samples of three infinite-layer nickelates (La 0.85 Sr 0.15 NiO 2 , Pr 0.8 Sr 0.2 NiO 2 , and Nd 0.775 Sr 0.225 NiO 2 ) grown on SrTiO 3 (STO), each with a nominal thickness of 20 unit cells. In all three films, we observed a ferromagnetic background. We also measured the magnetic susceptibility above the superconducting critical temperature in Pr 0.8 Sr 0.2 NiO 2 and La 0.85 Sr 0.15 NiO 2 and identified a non-Curie-Weiss dynamic susceptibility. Both magnetic features are likely due to NiO x nanoparticles. We investigated superconductivity in Pr 0.8 Sr 0.2 NiO 2 and Nd 0.775 Sr 0.225 NiO 2 , which exhibited inhomogeneous diamagnetic screening. The superfluid density inferred from the diamagnetic susceptibility in relatively homogeneous regions shows T-linear behavior in both samples. Finally, we observed superconducting vortices in Nd 0.775 Sr 0.225 NiO 2 . We determined a Pearl length of 330 µm for Nd 0.775 Sr 0.225 NiO 2 at 300 mK, both from the strength of the diamagnetism and from the size and shape of the vortices. These results highlight the importance of considering NiO x particles when interpreting experimental results for these films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Effects of spin-orbit coupling and very large supercells on the description of acceptors in CdTe

Predicting accurate shallow donor and acceptor levels in semiconductors has been quite challenging using periodic boundary conditions as implemented in current density functional theory codes. The reason is that the wave functions associated with the shallow centers are quite extended and are not fully contained in the supercell (typically with a few hundred atoms) so impurities in the periodically repeated image cells interact with each other. Errors of ~0.1 eV are expected, and these are of the same order of magnitude as the ionization energies themselves. In the case of acceptors in CdTe, this problem is exacerbated by the strong spin-orbit coupling that split the Te-related states at the top of the valence band, making the calculations at least 8 times more expensive. CdTe is an important solar-cell material with record high efficiency of 22%. One of the main limiting factors to increasing the efficiency towards the theoretical limit of ~30% is the often reported very low hole concentration. Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. We show that extrapolation to the dilute limit leads to an interpretation of the experimental data that is qualitatively different from previous DFT and hybrid functional calculation reports. We find that the group-V impurities indeed behave as shallow acceptors and that the corresponding compensating AX-centers are unstable and do not limit p-type doping. We address the differences between our results and previous theoretical predictions and show that our calculated ionization energies predict hole concentrations that are in excellent agreement with recent temperature-dependent Hall measurements on high-quality single-crystal samples.

14 SOLAR ENERGY↗
DOE OSTI2022

Charge singlets and orbital-selective charge density wave transitions

The possibility of “orbitally selective Mott transitions” within a multiband Hubbard model, in which one orbital with large on-site electron-electron repulsion U 1 is insulating and another orbital, to which it is hybridized, with small U –1 , is metallic, is a problem of long-standing debate and investigation. In this paper we study an analogous phenomenon, the coexistence of metallic and insulating bands in a system of orbitals with different electron-phonon coupling. To this end, we examine two variants of the bilayer Holstein model: a uniform bilayer and a “Holstein-metal interface” where the electron-phonon coupling, λ, is zero in the “metallic” layer. In the uniform bilayer Holstein model, charge density wave (CDW) order dominates at small interlayer hybridization t 3 , but decreases and eventually vanishes as t 3 grows, providing a charge analog of singlet (spin liquid) physics. In the interface case, we show that CDW order penetrates into the metal layer and forms long-range CDW order at an intermediate ratio of inter- to intralayer hopping strengths, 1.4 ≲ t 3 /t ≲ 3.4. Furthermore, this is consistent with the occurrence of an “orbitally selective CDW” regime at weak t3 in which the layer with λ 1 ≠ 0 exhibits long-range charge order, but the “metallic layer” with λ –1 = 0, to which it is hybridized, does not.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quasi-Two-Dimensional Antiferromagnetic Spin Fluctuations in the Spin-Triplet Superconductor Candidate CeRh 2 As 2

The tetragonal heavy-fermion superconductor CeRh 2 ⁢As 2 (T c = 0.3 K) exhibits an exceptionally high critical field of 14 T for B ∥ c. It undergoes a field-driven first-order phase transition between superconducting states, potentially transitioning from spin-singlet to spin-triplet superconductivity. To further understand these superconducting states and the role of magnetism, we probe spin fluctuations in CeRh 2 ⁢As 2 using neutron scattering. Here, we find dynamic (π, π) antiferromagnetic (AFM) spin correlations with an anisotropic quasi-two-dimensional correlation volume. Our data place an upper limit of 0.31 μ B on the staggered magnetization of corresponding Néel orders at T = 0.08 K. Density functional theory calculations, treating Ce 4⁢ƒ electrons as core states, show that the AFM wave vector connects significant areas of the Fermi surface. Our findings indicate that the dominant excitations in CeRh 2 ⁢As 2 for ℏω⁢ < 1.2 meV are magnetic and suggest that superconductivity in CeRh 2⁢ As 2 is mediated by AFM spin fluctuations associated with a proximate quantum critical point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Circuit quantum electrodynamics detection of induced two-fold anisotropic pairing in a hybrid superconductor–ferromagnet bilayer

Abstract Hybrid systems represent one of the frontiers in the study of unconventional superconductivity and are a promising platform to realize topological superconducting states. These materials are challenging to probe using many conventional measurement techniques because of their mesoscopic dimensions, and therefore require new experimental probes so that they can be successfully characterized. Here, we demonstrate a probe that enables us to measure the superfluid density of micrometre-size superconductors using microwave techniques drawn from circuit quantum electrodynamics. We apply this technique to a superconductor–ferromagnet bilayer and find that the proximity-induced superfluid density is two-fold anisotropic within the plane of the sample. It also exhibits power-law temperature scaling that is indicative of a nodal superconducting state. These experimental results are consistent with the theoretically predicted signatures of induced triplet pairing with a nodal p -wave order parameter. Moreover, we observe modifications to the microwave response at frequencies near the ferromagnetic resonance, suggesting a coupling between the spin dynamics and induced superconducting order in the ferromagnetic layer. Our experimental technique can be employed more widely, for example to study fragile unconventional superconductivity in low-dimensional materials such as van der Waals heterostructures.

Bøttcher, C. G. L. (ORCID:0000000194898461)↗
DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Suppressed superexchange interactions in the cuprates by bond-stretching oxygen phonons

We study a multiorbital Hubbard–Su-Schrieffer-Heeger model for the one-dimensional (1D) corner-shared cuprates in the adiabatic and nonadiabatic limits using exact diagonalization and determinant quantum Monte Carlo. At half filling and in the adiabatic limit, lattice dimerization can be achieved only over a narrow range of couplings slightly below a critical coupling g c . Beyond this value, the sign of the effective hopping changes, and the lattice becomes unstable. Strong lattice fluctuations replace the dimerization state in the nonadiabatic case. We also examine the model's temperature-dependent uniform and dynamical magnetic susceptibilities and compare them to the results of an effective spin-1/2 Heisenberg model. In doing so, we demonstrate that lattice fluctuations induced by the e-ph interaction suppress the effective superexchange interaction when g < g c . Furthermore, our results elucidate the effect of bond-stretching phonons in the parent cuprate compounds in general and are particularly relevant to 1D cuprates, where strong e-ph interactions have recently been inferred.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Statistically-informed deep learning for gravitational wave parameter estimation

We introduce deep learning models to estimate the masses of the binary components of black hole mergers, $(m_1,m_2)$, and three astrophysical properties of the post-merger compact remnant, namely, the final spin, $a_\mathrm f$, and the frequency and damping time of the ringdown oscillations of the fundamental $\ell = m = 2$ bar mode, $(\omega_\mathrm R, \omega_\mathrm I)$. Our neural networks combine a modified WaveNet architecture with contrastive learning and normalizing flow. We validate these models against a Gaussian conjugate prior family whose posterior distribution is described by a closed analytical expression. Upon confirming that our models produce statistically consistent results, we used them to estimate the astrophysical parameters $(m_1,m_2, a_\mathrm f, \omega_\mathrm R, \omega_\mathrm I)$ of five binary black holes: GW150914, GW170104, GW170814, GW190521 and GW190630. We use PyCBC Inference to directly compare traditional Bayesian methodologies for parameter estimation with our deep learning based posterior distributions. Our results show that our neural network models predict posterior distributions that encode physical correlations, and that our data-driven median results and 90% confidence intervals are similar to those produced with gravitational wave Bayesian analyses. This methodology requires a single V100 NVIDIA GPU to produce median values and posterior distributions within two milliseconds for each event. Furthermore, this neural network, and a tutorial for its use, are available at the Data and Learning Hub for Science.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Melting down a tetraquark: D*D(*) interactions and T c c ( 3875 ) + in a hot environment

We discuss the modification of the properties of the tetraquark-like and its heavy quark spin partner, immersed in a hot bath of pions. We consider these exotic states as purely isoscalar DD* and D*D* S-wave bound states, respectively. Finite temperature effects are incorporated through the D and D* state-of-the-art thermal spectral functions calculated in [G. Montana et al., Phys. Rev. D, 102 (2020) 096020], using the imaginary-time formalism. We find important modifications of the DD* and D*D* scattering amplitudes already for MeV, and show that the hot-bath lineshapes of these tetraquark-like states strongly depend on their Weinberg molecular content. We find that the thermal and spectral functions change more rapidly with temperature for high molecular probabilities P0. For large values of P0, the widths significantly increase with temperature, leading to the melting of these exotic states for temperatures larger than 80 MeV. For small molecular components, the changes in the spectral functions of these states due to temperature become significantly less important. All these results show that any future experimental determination of the D(*)D* scattering amplitudes at finite temperature will provide valuable insights into the molecular content of the and exotics.

Montesinos, V. (ORCID:0000000261862777)↗
DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗
DOE OSTI2022

Revisiting constraints on asymmetric dark matter from collapse in white dwarf stars

The runaway collapse phase of a small dark matter cluster inside a white dwarf star encompasses a reversible stage, where heat can be transferred back and forth between nuclear and dark matter. Induced nuclear burning phases are stable and early carbon depletion undermines previous claims of type Ia supernova ignition. Instead, mini black holes are formed at the center of the star that either evaporate or accrete stellar material until a macroscopic sub-Chandrasekhar-mass black hole is formed. In the latter case, a 0.1 to 1 second lasting electromagnetic transient signal can be detected upon ejection of the white dwarf’s potential magnetic field. Binary systems that transmute to black holes and subsequently merge emit gravitational waves. Advanced LIGO should detect one such sub-Chandrasekhar binary black hole inspiral per year, while future Einstein telescope-like facilities will detect thousands per year. The effective spin parameter distribution is peaked at 0.2 and permits future studies to disentangle from primordial sub-Chandrasekhar black holes. Such signatures are compatible with current direct detection constraints, as well as with neutron star constraints in the case of bosonic dark matter, even though they remain in conflict with the fermionic case for part of the parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Photoproduction of K0K0-bar with the GlueX Experiment

In this dissertation, we study photoproduction of K0 ?K 0 through the KSKLp and KSKSp ?nal states with the GlueX Phase-I (GlueX-I) data set. We measure the spin-density matrix elements (SDMEs) and di?erential cross section of ?(1020) ! KSKL to better understand photoproduction of light vector mesons. A mass independent Partial Wave Analysis (PWA) of the KSKL and KSKS meson spectrum below 2 GeV is also undertaken to study the meson spectrum with JPC = even++ and odd??. The ?(1020) di?erential cross section is measured at E = 8:2 ? 8:8 GeV and ?t = 0:15 ? 1:00 GeV2. The di?erential cross section is well described by an exponential decay with slope 4:44?0:01 GeV?2 and the integrated cross section is determined to be 295:7?0:4 nb, only statistical uncertainties are quoted. Both measurements are consistent and far more precise than the previous measurement by Ballam et al. [1]. The ?(1020) SDMEs were measured in nine bins of ?t in the same range. At low ?t, we ?nd the data were consistent with s-channel helicity conservation, SCHC, i. e. the only non-zero SDMEs were ?1 1?1 = ?Im(?2 1?1) = 1=2. At higher ?t, the SDMEs deviate from SCHC and the measurements indicate this is due to natural parity exchange since we observe that the SDMEs are consistent with zero unnatural exchange. We also ?find that the contribution from helicity double-flip amplitudes is consistent with zero. The measured SDMEs are in poor agreement with theoretical predictions put forward by JPAC [35]. These measurements will serve as input to re?ne models of production processes, which will be essential for the interpretation of possible signals of exotic mesons in GlueX. Analysis of the spectrum above the ?(1020) indicates the presence of at least three particles at ? 1:50, ? 1:75, and 2:20 GeV. We employ simple parametrizations of the resonance line shape based on relativistic Breit-Wigner functions considering cases with and without interference. The resonance at ? 1:50 GeV is not identifi?ed as any specifi?c resonance, but could be due to interference between the ?(1450) and !(1420). Our models favor the resonance at ~1:75 GeV as the X(1750) rather than the ?(1680). We ?find that introducing a third Breit-Winger into the models improves the ?t quality with the ?2/ndf going from 1.75 to 1.59 and 1.41 to 1.18 for models without and with interference respectively. A PWA of the KSKL spectrum indicates that the spectrum is consistent with exclusively spin-1 contribution up to ? 1:6 GeV. Above ? 1:6 GeV we ?find evidence for a small spin-3 contribution. We also ?nd that the spectrum predominantly positive reflectivity up to ? 1:6 GeV, after which the spectrum becomes a nearly equal mix of both. The KSKS system shows a rich spectrum with multiple resonance structures but is more statistically limited than the KSKL system. Modelling the line shape we ?find evidence at greater than 10? level in favor of a resonance at ? 1:75 GeV. The model parameters suggest this resonance is the f0(1710). The PWA of the KSKS system was inconclusive. However, using a small set of amplitudes suggests that the spin-2 contribution to the spectrum is primarily in the range 1:2?1:6 GeV, where f2(1270), a2(1320) and f02 (1525) are expected.

Linera, Gabriel Rodriguez↗