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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Emergent Dimer-Model Topological Order and Quasiparticle Excitations in Liquid Crystals: Combinatorial Vortex Lattices

Liquid crystals have proven to provide a versatile experimental and theoretical platform for studying topological objects such as vortices, skyrmions, and hopfions. In parallel, in hard condensed matter physics, the concept of topological phases and topological order has been introduced in the context of spin liquids to investigate emergent phenomena like quantum Hall effects and high-temperature superconductivity. Here, we bridge these two seemingly disparate perspectives on topology in physics. Combining experiments and simulations, we show how topological defects in liquid crystals can be used as versatile building blocks to create complex, highly degenerate topological phases, which we refer to as “combinatorial vortex lattices” (CVLs). CVLs exhibit extensive residual entropy and support locally stable quasiparticle excitations in the form of charge-conserving topological monopoles, which can act as mobile information carriers and be linked via Dirac strings. CVLs can be rewritten and reconfigured on demand, endowed with various symmetries, and modified through laser-induced topological surgery—an essential capability for information storage and retrieval. We demonstrate experimentally the realization, stability, and precise optical manipulation of CVLs, thus opening new avenues for understanding and technologically exploiting higher-hierarchy topology in liquid crystals and other ordered media.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A beginner's guide to non-abelian iPEPS for correlated fermions

Infinite projected entangled pair states (iPEPS) have emerged as a powerful tool for studying interacting two-dimensional fermionic systems. In this review, we discuss the iPEPS construction and some basic properties of this tensor network (TN) ansatz. Special focus is put on (i) a gentle introduction of the diagrammatic TN representations forming the basis for deriving the complex numerical algorithm, and (ii) the technical advance of fully exploiting non-abelian symmetries for fermionic iPEPS treatments of multi-band lattice models. The exploitation of non-abelian symmetries substantially increases the performance of the algorithm, enabling the treatment of fermionic systems up to a bond dimension D=24 D = 24 on a square lattice. A variety of complex two-dimensional (2D) models thus become numerically accessible. Here, we present first promising results for two types of multi-band Hubbard models, one with 2 2 bands of spinful fermions of \mathrm{SU}(2)_\mathrm{spin} \otimes \mathrm{SU}(2)_\mathrm{orb} S U ( 2 ) s p i n ⊗ S U ( 2 ) o r b symmetry, the other with 3 3 flavors of spinless fermions of \mathrm{SU}(3)_\mathrm{flavor} S U ( 3 ) f l a v o r symmetry.

Bruognolo, Benedikt↗
DOE OSTI2024

Extracting off-diagonal order from diagonal basis measurements

Quantum gas microscopy has developed into a powerful tool to explore strongly correlated quantum systems. However, discerning phases with topological or off-diagonal long range order requires the ability to extract these correlations from site-resolved measurements. Here, we show that a multiscale complexity measure can pinpoint the transition to and from the bond ordered wave phase of the one-dimensional extended Hubbard model with an off-diagonal order parameter, sandwiched between diagonal charge and spin density wave phases, using only diagonal descriptors. We study the model directly in the thermodynamic limit using the recently developed variational uniform matrix product states algorithm, and draw our samples from degenerate ground states related by global spin rotations, emulating the projective measurements that are accessible in experiments. Our results will have important implications for the study of exotic phases using optical lattice experiments. Published by the American Physical Society 2024

1-dimensional systems↗
DOE OSTI2020

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition to the relativistic spin-orbit interaction for the electronic structure and it is combined with anharmonic, temperature dependent, lattice dynamics derived from the self-consistent ab initio lattice dynamics (SCAILD) method. The obtained thermodynamics are compared to results from simpler quasi-harmonic theory and experimental data. Formation enthalpy, specific heat, and Gibbs energy calculated from the anharmonic model are validated by direct comparison with a calculation of phase diagram (CALPHAD) assessment of PuC and sub-stochiometric PuC0.896. Overall, the theory reproduces CALPHAD results and measured data for PuC rather well, but the comparison is hampered by the sub-stoichiometric nature of plutonium monocarbide. It was found that a bare theoretical approach that ignores spin-orbit and orbital-orbital coupling (orbital polarization) of the plutonium 5f electrons promotes too soft phonons and Gibbs energies that are incompatible with that of the CALPHAD assessment of the experimental data. The investigation of PuC suggests that the electronic structure is accurately described by plutonium 5f electrons as “band like” and delocalized, but correlate through spin polarization, orbital polarization, and spin-orbit coupling, in analogy to previous findings for plutonium metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spectroscopic Signatures of Phonon Character in Molecular Electron Spin Relaxation

Spin–lattice relaxation constitutes a key challenge for the development of quantum technologies, as it destroys superpositions in molecular quantum bits (qubits) and magnetic memory in single molecule magnets (SMMs). Gaining mechanistic insight into the spin relaxation process has proven challenging owing to a lack of spectroscopic observables and contradictions among theoretical models. Here, we use pulse electron paramagnetic resonance (EPR) to profile changes in spin relaxation rates (T 1 ) as a function of both temperature and magnetic field orientation, forming a two-dimensional data matrix. For randomly oriented powder samples, spin relaxation anisotropy changes dramatically with temperature, delineating multiple regimes of relaxation processes for each Cu(II) molecule studied. We show that traditional T 1 fitting approaches cannot reliably extract this information. Single-crystal T 1 anisotropy experiments reveal a surprising change in spin relaxation symmetry between these two regimes. We interpret this switch through the concept of a spin relaxation tensor, enabling discrimination between delocalized lattice phonons and localized molecular vibrations in the two relaxation regimes. Variable-temperature T 1 anisotropy thus provides a unique spectroscopic method to interrogate the character of nuclear motions causing spin relaxation and the loss of quantum information.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Constraints on the two-dimensional pseudospin-$\frac{1}{2}$Mott insulator description of $\mathrm{Sr_2IrO_4}$

Sr 2 IrO 4 has often been described via a simple, one-band pseudospin-$\frac{1}{2}$ model subject to electron-electron interactions on a square lattice, fostering analogies with cuprate superconductors believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudospin-$\frac{1}{2}$ model fails to capture the full complexity of the system. We show instead that a realistic multiband Hubbard Hamiltonian, accounting for the full correlated t 2g manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions and yields quantitative agreement with experiments. Our analysis establishes that the j 3/2 states make up a substantial percentage of the low-energy spectral weight, i.e., approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64eV energy range. Therefore, the results in our work are of relevance not only to Ir-based materials but also more generally to multiorbital materials with closely spaced energy scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Scaling adaptive quantum simulation algorithms via operator pool tiling

Adaptive variational quantum simulation algorithms use information from a quantum computer to dynamically create optimal trial wave functions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator pool from which trial wave functions are constructed. Finding suitable pools is critical for the efficiency of the algorithm as the problem size increases. Here, we present a technique called operator pool tiling that facilitates the construction of problem-tailored pools for arbitrarily large problem instances. By first performing an Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) calculation on a smaller instance of the problem using a large, but computationally inefficient, operator pool, we extract the most relevant operators and use them to design more efficient pools for larger instances. We demonstrate the method here on strongly correlated quantum spin models in one and two dimensions, finding that ADAPT automatically finds a highly effective ansatz for these systems. Given that many problems, such as those arising in condensed matter physics, have a naturally repeating lattice structure, we expect the pool tiling method to be a widely applicable technique apt for such systems. Published by the American Physical Society 2024

Van Dyke, John S. (ORCID:0000000167815480)↗
DOE OSTI2022

Sachdev-Ye-Kitaev models and beyond: Window into non-Fermi liquids

In this work is a review of the Sachdev-Ye-Kitaev (SYK) model of compressible quantum many-body systems without quasiparticle excitations, and its connections to various theoretical studies of non-Fermi liquids in condensed matter physics. The review is placed in the context of numerous experimental observations on correlated electron materials. Strong correlations in metals are often associated with their proximity to a Mott transition to an insulator created by the local Coulomb repulsion between the electrons. The phase diagrams of a number of models of such a local electronic correlation are explored, employing a dynamical mean-field theory in the presence of random spin exchange interactions. Numerical analyses and analytical solutions, using renormalization group methods and expansions in large spin degeneracy, lead to critical regions that display SYK physics. The models studied include the single-band Hubbard model, the t–J model, and the two-band Kondo-Heisenberg model in the presence of random spin exchange interactions. Also examined are non-Fermi liquids obtained by considering each SYK model with random four-fermion interactions to be a multiorbital atom, with the SYK atoms arranged in an infinite lattice. Connections are made to theories of sharp Fermi surfaces without any low-energy quasiparticles in the absence of spatial disorder, obtained by coupling a Fermi liquid to a gapless boson; a systematic large-N theory of such a critical Fermi surface, with SYK characteristics, is obtained by averaging over an ensemble of theories with random boson-fermion couplings. Finally, an overview of the links between the SYK model and quantum gravity is presented, and the review ends with an outlook on open questions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ground-State and Thermodynamical Properties of Uranium Mononitride from Anharmonic First-Principles Theory

We report on an advanced density-functional theory (DFT) approach for investigating the ground-state and thermodynamical properties of uranium mononitride (UN). The electronic structure for UN at zero temperature is obtained from DFT that utilizes the generalized gradient approximation (GGA) for the electron exchange and correlation functional and includes spin-orbit interaction and an extension with orbital polarization. Thermodynamical properties are computed within the quasi-harmonic approximation in the Debye–Grüneisen model while anharmonicity is captured in the self-consistent ab initio lattice dynamics (SCAILD) scheme. Anharmonic phonons have heretofore never been modeled from first-principles for UN but they turn out to be important. The computed free energy compares well with that of a CALPHAD (CALculation of PHAse Diagrams) assessment of available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Sharp spectroscopic fingerprints of disorder in an incompressible magnetic state

Disorder significantly impacts the electronic properties of conducting quantum materials by inducing electron localization and thus altering the local density of states and electric transport. In insulating quantum magnetic materials, the effects of disorder are less understood and can drastically impact fluctuating spin states like quantum spin liquids. In the absence of transport tools, disorder is typically characterized using chemical methods or by semi-classical modeling of spin dynamics. This requires high magnetic fields that may not always be accessible. Here, we show that magnetization plateaus—incompressible states found in many quantum magnets—provide an exquisite platform to uncover small amounts of disorder, regardless of the origin of the plateau. Using optical magneto-spectroscopy on the Ising-Heisenberg triangular-lattice antiferromagnet K 2 Co(SeO 3 ) 2 exhibiting a 1/3 magnetization plateau, we identify sharp spectroscopic lines, the fine structure of which serves as a hallmark signature of disorder. Through analytical and numerical modeling, we show that these fingerprints not only enable us to quantify minute amounts of disorder but also reveal its nature—as dilute vacancies. Remarkably, this model explains all details of the thermomagnetic response of our system, including the existence of multiple plateaus. Our findings provide a new approach to identifying disorder in quantum magnets.

Infrared spectroscopy↗
DOE OSTI2022

Dynamics of the collapse of a ferromagnetic skyrmion in a centrosymmetric lattice

We report time dependence of the size and chirality of a ferromagnetic skyrmion in a Heisenberg model with the magnetic field on a square lattice has been studied analytically and numerically. The lattice and the magnetic field generate strong time dependence of the skyrmion chirality. Due to nonlinearity, the lattice alone also generates strong intrinsic damping that leads to the skyrmion collapse via the emission of spin waves. In the absence of the magnetic field, the collapse is slow for a large skyrmion, but it becomes exponentially fast in the presence of the Landau-Lifshitz damping when the field is turned on. Magnons emitted by a collapsing skyrmion must have a discrete spectrum due to the quantization of the skyrmion magnetic moment.

2-dimensional systems↗
DOE OSTI2021

Field-induced intermediate ordered phase and anisotropic interlayer interactions in α-RuCl 3

In α-RuCl 3 , an external magnetic field applied within the honeycomb plane can induce a transition from a magnetically ordered state to a disordered state that is potentially related to the Kitaev quantum spin liquid. In zero field, single crystals with minimal stacking faults display a low-temperature state with in-plane zigzag antiferromagnetic order and a three-layer periodicity in the direction perpendicular to the honeycomb planes. In this work, we present angle-dependent magnetization, ac susceptibility, and thermal transport data that demonstrate the presence of an additional intermediate-field ordered state at fields below the transition to the disordered phase. Neutron-diffraction results show that the magnetic structure in this phase is characterized by a six-layer periodicity in the direction perpendicular to the honeycomb planes. Theoretically, the intermediate ordered phase can be accounted for by including spin-anisotropic couplings between the layers in a three-dimensional spin model. Together, this demonstrates the importance of interlayer exchange interactions in α-RuCl 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spin-triplet pairing induced by near-neighbor attraction in the extended Hubbard model for cuprate chain

Abstract In quantum materials, the electronic interaction and the electron-phonon coupling are, in general, two essential ingredients, the combined impact of which may drive exotic phases. Recently, an anomalously strong electron-electron attraction, likely mediated by phonons, has been proposed in one-dimensional copper-oxide chain Ba 2− x Sr x CuO 3+ δ . Yet, it is unclear how this strong near-neighbor attraction V influences the superconductivity pairing in the system. Here we perform accurate many-body calculations to study the extended Hubbard model with on-site Coulomb repulsion U > 0 and near-neighbor attraction V < 0 that could well describe the cuprate chain and likely other similar transition-metal materials with both strong correlations and lattice effects. We find a rich quantum phase diagram containing an intriguing Tomonaga-Luttinger liquid phase — besides the spin density wave and various phase separation phases — that can host dominant spin-triplet pairing correlations and divergent superconductive susceptibility. Upon doping, the spin-triplet superconducting regime can be further broadened, offering a feasible mechanism to realize p -wave superconductivity in realistic cuprate chains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Pressure tuning of Kitaev spin liquid candidate Na 3 Co 2 SbO 6

The search for Kitaev’s quantum spin liquid in real materials has recently expanded with the prediction that honeycomb lattices of divalent, high-spin cobalt ions could host the dominant bond-dependent exchange interactions required to stabilize the elusive entangled quantum state. The layered honeycomb Na 3 Co 2 SbO 6 has been singled out as a leading candidate provided that the trigonal crystal field acting on Co 3d orbitals, which enhances non-Kitaev exchange interactions between $J$ eff = $\frac{1}{2}$ spin-orbital pseudospins, is reduced. Here we show that applied pressure leads to anisotropic compression of the layered structure, significantly reducing the trigonal distortion of CoO 6 octahedra. Ferromagnetic correlations between pseudospins are enhanced in the spin-polarized (3 Tesla) phase up to about 60 GPa. Higher pressures drive a high-spin to low-spin transition destroying the $J$ eff = $\frac{1}{2}$ moments required to map the spin Hamiltonian into Kitaev’s model. The spin transition strongly suppresses the low-temperature magnetic susceptibility and appears to stabilize a paramagnetic phase driven by frustration. The possible emergence of frustrated magnetism of localized $S$ = $\frac{1}{2}$ moments opens the door for exploration of novel magnetic quantum states in compressed honeycomb lattices of divalent cobaltates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Flat bands and ferrimagnetic order in electronically correlated dice-lattice ribbons

In this work, we study ribbons of the dice two-dimensional lattice (that we call “dice ladders”) known to have nontrivial topological properties, such as Chern numbers 2. Our main results are two fold. (1) Analyzing the tight-binding model in the presence of Rashba spin-orbit coupling and an external magnetic field, we observed that dice ladders qualitatively display properties similar to their two-dimensional counterpart all the way to the limit of only two legs in the short direction. This includes flat bands near the Fermi level, edge currents and edge charge localization near zero energy when open boundary conditions are used, two chiral edge modes, and a nonzero Hall conductance. (2) We studied the effect of Hubbard correlation U in the two-leg dice ladder using Lanczos and density matrix renormalization group techniques. We show that by increasing U the flat bands split without the need of introducing external fields. Moreover, robust ferrimagnetic order develops. Overall, our work establishes dice ladders as a promising playground to study the combined effect of topology and correlation effects, one of the frontiers in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Eigenstate Entanglement: Crossover from the Ground State to Volume Laws

For the typical quantum many-body systems that obey the eigenstate thermalization hypothesis (ETH), we argue that the entanglement entropy of (almost) all energy eigenstates is described by a single crossover function. The ETH implies that the crossover functions can be deduced from subsystem entropies of thermal ensembles and have universal properties. These functions capture the full crossover from the ground-state entanglement regime at low energies and small subsystem size (area or log-area law) to the extensive volume-law regime at high energies or large subsystem size. For critical one-dimensional systems, a universal scaling function follows from conformal field theory and can be adapted for nonlinear dispersions. We use it to also deduce the crossover scaling function for Fermi liquids in d > 1 dimensions. Here, the analytical results are complemented by numerics for large noninteracting systems of fermions in d ≤ 3 dimensions and have also been confirmed for bosonic systems and nonintegrable spin chains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Dynamical properties of a driven dissipative dimerized $S$ =1/2 chain

We consider the dynamical properties of a gapped quantum spin system coupled to the electric field of a laser, which drives the resonant excitation of specific phonon modes that modulate the magnetic interactions. Here, we deduce the quantum master equations governing the time-evolution of both the lattice and spin sectors, by developing a Lindblad formalism with bath operators providing an explicit description of their respective phonon-mediated damping terms. We investigate the nonequilibrium steady states (NESS) of the spin system established by a continuous driving, delineating parameter regimes in driving frequency, damping, and spin-phonon coupling for the establishment of physically meaningful NESS and their related nontrivial properties. Focusing on the regime of generic weak spin-phonon coupling, we characterize the NESS by their frequency and wave-vector content, explore their transient and relaxation behavior, and discuss the energy flow, the system temperature, and the critical role of the type of bath adopted. Our study lays a foundation for the quantitative modeling of experiments currently being designed to control coherent many-body spin states in quantum magnetic materials.

1-dimensional spin chains↗