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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dual quantum spin Hall insulator by density-tuned correlations in TaIrTe 4

The convergence of topology and correlations represents a highly coveted realm in the pursuit of new quantum states of matter. Introducing electron correlations to a quantum spin Hall (QSH) insulator can lead to the emergence of a fractional topological insulator and other exotic time-reversal-symmetric topological order, not possible in quantum Hall and Chern insulator systems. Here, in this study, we report a new dual QSH insulator within the intrinsic monolayer crystal of TaIrTe 4 , arising from the interplay of its single-particle topology and density-tuned electron correlations. At charge neutrality, monolayer TaIrTe 4 demonstrates the QSH insulator, manifesting enhanced nonlocal transport and quantized helical edge conductance. After introducing electrons from charge neutrality, TaIrTe 4 shows metallic behaviour in only a small range of charge densities but quickly goes into a new insulating state, entirely unexpected on the basis of the single-particle band structure of TaIrTe 4 . This insulating state could arise from a strong electronic instability near the van Hove singularities, probably leading to a charge density wave (CDW). Remarkably, within this correlated insulating gap, we observe a resurgence of the QSH state. The observation of helical edge conduction in a CDW gap could bridge spin physics and charge orders. The discovery of a dual QSH insulator introduces a new method for creating topological flat minibands through CDW superlattices, which offer a promising platform for exploring time-reversal-symmetric fractional phases and electromagnetism.

electronic devices↗
DOE OSTI2023

Non-Centrosymmetric Sr 2 IrO 4 Obtained Under High Pressure

Sr 2 IrO 4 with strong spin-orbit coupling (SOC) and Hubbard repulsion (U) hosts Mott insulating states. The similar crystal structure, magnetic and electronic properties, particularly the d-wave gap observed in Sr 2 IrO 4 enhanced the analogies to cuprate high-$T_c$ superconductor, La 2 CuO 4 . The incomplete analogy was due to the lack of broken inversion symmetry phases observed in Sr 2 IrO 4 . Here, under high pressure and high temperature conditions, we report a non-centrosymmetric Sr 2 IrO 4 . The crystal structure and its noncentrosymmetric character were determined by single crystal X-ray diffraction and high-resolution scanning transmission electron microscopy (HR-STEM). The magnetic characterization confirms the Ir 4+ with $\textit{S}$ = 1/2 at low temperature in Sr 2 IrO 4 with magnetic ordering occurred at around 86 K, where a larger moment is observed than the ambient pressure Sr 2 IrO 4 . Moreover, the resistivity measurement shows three-dimensional Mott variable-range hopping existed in the system. Further, this non-centrosymmetric Sr 2 IrO 4 phase appears to be a unique material to offer further understanding of high-$T_c$ superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Nematic superconductivity in a one-dimensional system of massless fermions

The superconducting properties of the one-dimensional model of “relativistic” fermions with attraction generated by antiferromagnetic (Heisenberg) pair superexchange spin interaction are studied. Namely, we demonstrate that such a pairing in this system takes place in the nematic channel, with extended s-wave symmetry, where the attraction between fermions mostly takes place when the fermions occupy the nearest sites. It is demonstrated, that the zero-temperature properties of such a system are rather different from the “standard” case of superconductivity with local attraction. For instance, the order parameter has an unusual helical momentum dependence, ∼e −ika ⁠, where a is the lattice parameter and the dependence of the gap on doping has a bell shape, qualitatively similar to cuprate high-T c superconductors. Finally, the smooth transition from the overlapping pair to the local pair regime (or BCS–BEC crossover) in the nematic phase takes place at much lower values of doping as compared to the local pairing case, i.e., the “relativistic 1D” nematic superconductor is much less “friendly” to the local pairs. In conclusion, we also discuss the possible relation of the properties of this model to the superconducting properties of twisted graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La 3 Ni 2 O 6 under pressure: Different role of d 3 z 2 - r 2 orbital compared with La 3 Ni 2 O 7

The recent discovery of superconductivity in bilayer La 3 Ni 2 O 7 (327-LNO) under pressure stimulated much interest in layered nickelates. However, superconductivity was not found in another bilayer nickelate system, La 3 Ni 2 O 6 (326-LNO), even under pressure. To understand the similarities and differences between 326-LNO and 327-LNO, using density functional theory and the random phase approximation (RPA), we systematically investigate 326-LNO under pressure. The large crystal-field splitting between the e g orbitals caused by the missing apical oxygen moves the d 3z 2 -r 2 orbital farther away from the Fermi level, implying that the d 3z 2 -r 2 orbital plays a less important role in 326-LNO than in 327-LNO. This also results in a smaller bandwidth for the d x 2 -y 2 orbital and a reduced energy gap for the bonding-antibonding splitting of the d 3z 2 -r 2 orbital in 326-LNO, as compared to 327-LNO. Moreover, the in-plane hybridization between the d x 2 -y 2 and d 3z 2 -r 2 orbitals is found to be small in 326-LNO, while it is much stronger in 327-LNO. Furthermore, the low-spin ferromagnetic state is found to be the likely ground state in 326-LNO under high pressure. The weak interlayer coupling suggests that s ± -wave pairing is unlikely in 326-LNO. The robust in-plane ferromagnetic coupling also suggests that d-wave superconductivity, which is usually caused by antiferromagnetic fluctuations of the d x 2 -y 2 orbital, is also unlikely in 326-LNO. These conclusions are supported by our many-body RPA calculations of the pairing behavior. Additionally, contrasting with the cuprates, for the bilayer cuprate HgBa 2 CaCu 2 O 6 , we find a strong self-doping effect of the d x 2 -y 2 orbital under pressure, with the charge of Cu being reduced by approximately 0.13 electrons from 0 GPa to 25 GPa. In contrast, we do not observe such a change in the electronic density in 326-LNO under pressure, establishing another important difference between the nickelates and the cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ground-state phase diagram and superconductivity of the doped Hubbard model on six-leg square cylinders

Here, we have studied the ground state properties of Hubbard model on long six-leg square cylinders with doped hole concentration per site 5.55%≤δ≤12.5% using density-matrix renormalization group. By keeping a large number of states for long system sizes, we find that the nature of the ground state is remarkably sensitive to the presence of next-nearest-neighbor electron hopping t'. In the positive t' side, we find a robust d-wave superconducting (SC) phase characterized by coexisting quasi-long-range SC and charge density wave (CDW) correlations. Without t' the ground state forms an insulating stripe phase with long-range CDW order but short-range spin-spin and SC correlations. In stark contrast to four-leg cylinders, our results show that the lightly doped Hubbard model on six-leg cylinders remains insulating in the negative t' side where the SC correlations decay exponentially with short correlation lengths. In the larger negative t' side, the doped holes form a novel holon Wigner crystal with one doped hole per emergent unit cell and short-range spin-spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Tomography of ultrarelativistic nuclei with polarized photon-gluon collisions

A linearly polarized photon can be quantized from the Lorentz-boosted electromagnetic field of a nucleus traveling at ultrarelativistic speed. When two relativistic heavy nuclei pass one another at a distance of a few nuclear radii, the photon from one nucleus may interact through a virtual quark-antiquark pair with gluons from the other nucleus, forming a short-lived vector meson (e.g., ρ 0 ). In this experiment, the polarization was used in diffractive photoproduction to observe a unique spin interference pattern in the angular distribution of ρ 0 → π + π – decays. The observed interference is a result of an overlap of two wave functions at a distance an order of magnitude larger than the ρ0 travel distance within its lifetime. The strong-interaction nuclear radii were extracted from these diffractive interactions and found to be 6.53 ± 0.06 fm ( 197 Au) and 7.29 ± 0.08 fm ( 238 U), larger than the nuclear charge radii. The observable is demonstrated to be sensitive to the nuclear geometry and quantum interference of nonidentical particles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions

Natural transition orbitals (NTOs) are in widespread use for visualizing and analyzing electronic transitions. Here, the present work introduces the analysis of formally spin-forbidden transitions with the help of complex-valued spin-orbit (SO) NTOs. The analysis specifically focuses on the components in such transitions that cause their intensity to be non-zero because of SO coupling. Transition properties such as transition dipole moments are partitioned into SO-NTO hole-particle pairs, such that contributions to the intensity from specific occupied and unoccupied orbitals are obtained. The method has been implemented within the restricted active space (RAS) self-consistent field wave function theory framework, with SO coupling treated by RAS state interaction. SO-NTOs have a broad range of potential applications, which is illustrated by the T 2 -S 1 state mixing in pyrazine, spin-forbidden vs. spin-allowed 4f–5d transitions in the Tb 3+ ion, and the phosphorescence of tris(2-phenylpyridine) iridium [Ir(ppy) 3 ].

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

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan–Wigner (JW) transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms that contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry and requires wave functions that do not have this symmetry either. In this work, we discuss the extension of standard Hartree–Fock–Bogoliubov (HFB) theory to the number-parity-nonconserving case. These ideas had appeared in the literature before but, perhaps for lack of practical applications, had, to the best of our knowledge, never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2M + 1) Lie group, where M is the number of orbitals. Here, we also show how using these unusual mean-field states can provide significant improvements when studying the JW transformation of chemically relevant spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Magnetic ground state of La 2 LiMoO 6 : A comparison with other Mo 5+ ( S=1/2 ) double perovskites

La 2 LiMoO 6 is a double perovskite (DP) with P2 1 /n symmetry based on the Mo5+ ion, 4d1, t2g1, S=1/2. It is isostructural with Sr 2 YMoO 6 , the magnetic ground state of which is apparently a very unusual collective spin singlet or valence-bond glass state as is the case for cubic (Fm-3m) Ba 2 YMoO 6 . Initial studies of La 2 LiMoO 6 suggested a different ground state from the other DPs but no clear conclusions could be drawn. A more detailed study is presented here including magnetic susceptibility, heat capacity, and elastic neutron-scattering results. This DP is now well characterized as an antiferromagnet, T N =18K, via observation of magnetic Bragg peaks in neutron scattering and an anomaly in the magnetic heat capacity. The ordering wave vector is k=( 1/21/2 0), consistent with a type I face-centered-cubic magnetic structure, and the ordered moment on Mo 5+ is 0.32(11)μ B , much reduced from the spin-only value of 1μ B . The index, f=|v c |/T N ~3, indicates a low level of frustration. The heat-capacity data above T N can be interpreted in terms of a one-dimensional spin-correlation model, as can the low-temperature data which follow a T 1 power law. This is consistent with an earlier suggestion. The difference with isostructural Sr 2 YMoO 6 is attributed to differences in the local distortion of the Mo–O octahedron and the resulting orbital ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hall viscosity of the composite-fermion Fermi seas for fermions and bosons

The Hall viscosity has been proposed as a topological property of incompressible fractional quantum Hall states and can be evaluated as Berry curvature. This paper reports on the Hall viscosities of composite-fermion Fermi seas at ν = 1/m, where m is even for fermions and odd for bosons. A well-defined value for the Hall viscosity is not obtained by viewing the 1/m composite-fermion Fermi seas as the n → ∞ limit of the Jain ν = n/(nm ± 1) states, whose Hall viscosities (±n + m)ℏρ/4 (ρ is the two-dimensional density) approach ±∞ in the limit n → ∞. A direct calculation shows that the Hall viscosities of the composite-fermion Fermi sea states are finite and also relatively stable with system size variation, although they are not topologically quantized in the entire τ space. Here, I find that the ν = 1/2 composite-fermion Fermi sea wave function for a square torus yields a Hall viscosity that is expected from particle-hole symmetry and is also consistent with the orbital spin of 1/2 for Dirac composite fermions. I compare my numerical results with some theoretical conjectures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Superconductivity in the lightly doped Hubbard model on the cylindrical honeycomb lattice

Here, we have performed large-scale density-matrix renormalization group studies of the lightly doped Hubbard model on the honeycomb lattice on long three- and four-leg cylinders. We find that the ground state of the system upon lightly doping is consistent with that of a superconducting state with coexisting quasi-long-range superconducting and charge density wave orders. Both the superconducting and charge density wave correlations decay as a power law at long distances with corresponding exponents 𝐾 𝑠⁢𝑐 < 2 and 𝐾 𝑐 < 2. On the contrary, the spin-spin and single-particle correlations decay exponentially, although with relatively long correlation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Quantifying Uncertainties In Neutron-Alpha Scattering With Chiral Nucleon-Nucleon And Three-Nucleon Forces

We report that modern ab initio theory combined with high-quality nucleon-nucleon (NN) and three-nucleon (3N) interactions from chiral effective field theory (EFT) can provide a predictive description of low-energy light-nuclei reactions relevant for astrophysics and fusion-energy applications. However, the high cost of computations has so far impeded a complete analysis of the uncertainty budget of such calculations. Starting from NN potentials up to fifth order (N 4 LO) combined with leading-order 3N forces, we study how the order-by-order convergence of the chiral expansion and confidence intervals for the 3N contact and contact-plus-one-pion-exchange low-energy constants (c E and c D ) contribute to the overall uncertainty budget of many-body calculations of neutron- 4 He (n-α) elastic scattering. We compute structure and reaction observables for three-, four-, and five-nucleon systems within the ab initio frameworks of the no-core shell model and no-core shell model with continuum. Using a small set of design runs, we construct a Gaussian process model (GPM) that acts as a statistical emulator for the theory. With this, we gain insight into how uncertainties in the 3N low-energy constants propagate throughout the calculation and determine the Bayesian posterior distribution of these parameters with Markov-Chain Monte Carlo. We find rapidly converging n-α phase shifts with respect to the chiral order. With the adopted leading-order 3N force, calculations based on the NN interaction at N 4 LO of Entem, Machleidt, and Nosyk are unable to reproduce the experimental phase shifts in the 3/2 - channel within the estimated chiral truncation errors. Closer agreement with empirical data is found when using an older parametrization of the NN interaction at order N 3 LO, and the position and width of the P-wave resonances can be used to reduce the uncertainty of the 3N low-energy constants. The present results point to a lack of spin-orbit strength when the newer parametrization of the chiral NN force up to fifth order is combined with the leading-order 3N force. The inclusion of higher-order 3N-force terms may be required to recover the missing strength. GPMs can act as fast and accurate emulators of ab initio many-body calculations of low-energy scattering and reactions of light nuclei, opening the way to a robust quantification of theoretical uncertainties grounded in the description of the underlying chiral Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Anisotropic neutron star crust, solar system mountains, and gravitational waves

"Mountains" or non-axisymmetric deformations of rotating neutron stars (NS) efficiently radiate gravitational waves (GW). We consider analogies between NS mountains and surface features of solar system bodies. Both NS and moons such as Europa or Enceladus have thin crusts over deep oceans while Mercury has a thin crust over a large metallic core. Thin sheets may wrinkle in universal ways. Europa has linear features, Enceladus has "Tiger" stripes, and Mercury has lobate scarps. NS may have analogous features. The innermost inner core of the Earth is anisotropic with a shear modulus that depends on direction. If NS crust material is also anisotropic this will produce an ellipticity, when the crust is stressed, that grows with spin frequency. This yields a braking index (log derivative of spin down rate assuming only GW spin down) very different from n=5 and could explain the maximum spin observed for neutron stars and a possible minimum ellipticity of millisecond pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Probing iron in Earth’s core with molecular-spin dynamics

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.

58 GEOSCIENCES↗
DOE OSTI2020

$\testit{d}$-wave superconductivity and Bogoliubov-Fermi surfaces in Rarita-Schwinger-Weyl semimetals

In this work, we uncover the properties of complex tensor ($\textit{d}$-wave) superconducting order in three-dimensional Rarita-Schwinger-Weyl semimetals that host pseudospin-$\frac{3}{2}$ fermions at a fourfold linear band-crossing point. Although the general theory of $\textit{d}$-wave order was originally developed for materials displaying quadratic band touching, it directly applies to the case of semimetals with linear dispersion, several candidate compounds of which have been discovered experimentally very recently. The spin-$\frac{3}{2}$ nature of the fermions allows for the formation of spin-2 Cooper pairs which may be described by a complex second-rank tensor order parameter. In the case of linear dispersion, for the chemical potential at the Fermi point and at strong coupling, the energetically preferred superconducting state is the uniaxial nematic state, which preserves time-reversal symmetry and provides a full (anisotropic) gap for quasiparticle excitations. In contrast, at a finite chemical potential, we find that the usual weak-coupling instability is toward the “cyclic state,” well known from the studies of multicomponent Bose-Einstein condensates, which breaks time-reversal symmetry maximally, has vanishing average value of angular momentum, and features 16 small Bogoliubov-Fermi surfaces. The Rarita-Schwinger-Weyl semimetals provide therefore the first example of weakly coupled, three-dimensional, isotropic $\textit{d}$-wave superconductors where the $\textit{d}$-wave superconducting phase is uniquely selected by the quartic expansion of the mean-field free energy, and is not afflicted by the accidental degeneracy first noticed by Mermin over 40 years ago. We discuss the appearance and stability of the Bogoliubov-Fermi surfaces in absence of inversion symmetry in the electronic Hamiltonian, as in the case at hand.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Investigating the Chinese postman problem on a quantum annealer

The recent availability of quantum annealers has fueled a new area of information technology where such devices are applied to address practically motivated and computationally difficult problems with hardware that exploits quantum mechanical phenomena. D-Wave annealers are promising platforms to solve these problems in the form of quadratic unconstrained binary optimization. Here we provide a formulation of the Chinese postman problem that can be used as a tool for probing the local connectivity of graphs and networks. We treat the problem classically with a tabu algorithm and simulated annealing, and using a D-Wave device. The efficiency of quantum annealing with respect to the simulated annealing has been demonstrated using the optimal time to solution metric. We systematically analyze computational parameters associated with the specific hardware. Our results clarify how the interplay between the embedding due to limited connectivity of the Chimera graph, the definition of logical qubits, and the role of spin-reversal controls the probability of reaching the expected solution

36 MATERIALS SCIENCE↗
DOE OSTI2020

A modular apparatus for use in high-precision measurements of parity violation in polarized eV neutron transmission

We describe a modular apparatus for use in parity-violation measurements in epithermal neutron–nucleus resonances with high instantaneous neutron fluxes at the Manuel Lujan Jr. Neutron Scattering Center at Los Alamos National Laboratory. This apparatus is designed to conduct high-precision measurements of the parity-odd transmission asymmetry of longitudinally polarized neutrons through targets containing nuclei with p-wave neutron–nucleus resonances in the 0.1–10 eV energy regime and to accommodate a future search for time reversal violation in polarized neutron transmission through polarized nuclear targets. The apparatus consists of an adjustable neutron and gamma collimation system, a 3 He- 4 He ion chamber neutron flux monitor, two identical cryostats for target cooling, an adiabatic eV-neutron spin flipper, a near-unit efficiency 6 Li- 7 Li scintillation detector operated in current mode, a flexible CAEN data acquisition system, and a neutron spin filter based on spin-exchange optical pumping of 3 He gas. We describe the features of the apparatus design devoted to the suppression of systematic errors in parity-odd asymmetry measurements. We describe the configuration of the apparatus used to conduct a precision measurement of parity violation at the 0.7 eV p-wave resonance in 139 La which employs two identical 139 La targets, one to polarize the beam on the p-wave resonance using the weak interaction and one to analyze the polarization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Model-based Cross-correlation Search for Gravitational Waves from the Low-mass X-Ray Binary Scorpius X-1 in LIGO O3 Data

We present the results of a model-based search for continuous gravitational waves from the low-mass X-ray binary Scorpius X-1 using LIGO detector data from the third observing run of Advanced LIGO and Advanced Virgo. This is a semicoherent search that uses details of the signal model to coherently combine data separated by less than a specified coherence time, which can be adjusted to balance sensitivity with computing cost. The search covered a range of gravitational-wave frequencies from 25 to 1600 Hz, as well as ranges in orbital speed, frequency, and phase determined from observational constraints. No significant detection candidates were found, and upper limits were set as a function of frequency. The most stringent limits, between 100 and 200 Hz, correspond to an amplitude h $_{0}$ of about 10$^{−25}$ when marginalized isotropically over the unknown inclination angle of the neutron star’s rotation axis, or less than 4 × 10$^{−26}$ assuming the optimal orientation. The sensitivity of this search is now probing amplitudes predicted by models of torque balance equilibrium. For the usual conservative model assuming accretion at the surface of the neutron star, our isotropically marginalized upper limits are close to the predicted amplitude from about 70 to 100 Hz; the limits assuming that the neutron star spin is aligned with the most likely orbital angular momentum are below the conservative torque balance predictions from 40 to 200 Hz. Assuming a broader range of accretion models, our direct limits on gravitational-wave amplitude delve into the relevant parameter space over a wide range of frequencies, to 500 Hz or more.

79 ASTRONOMY AND ASTROPHYSICS↗