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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K 3 ⁢Fe 2 ⁢Se 4

One-dimensional (1D) structures provide a unique platform to study the correlated quantum interactions and phase transitions such as unconventional magnetism and superconducting states. Here, we report that iron chalcogenide K 3 ⁢Fe 2 ⁢Se 4 exhibits an unusual block-type canted antiferromagnetic (AFM) order with a clear single chain quasi-1D structure, which is structurally different from the two-leg ladder BaFe 2 ⁢Se 3 , through both experimental measurements and density matrix renormalization group (DMRG) calculations. The narrow bandgap semiconductor K 3 ⁢Fe 2 ⁢Se 4 has a quasi-1D edge-shared FeSe4 tetrahedra chain structure and orders antiferromagnetically below 110 K. The magnetic moments couple antiferromagnetically along the quasi-1D chain direction of the 𝑏 axis and form an up-down-down-up (↑−↓−↓−↑)–like spin structure with a commensurate propagation vector 𝒌=⁢(0,0,0), where block-type spin ↑−↑ or ↓−↓ coupling are between the longer Fe-Fe bonds of the quasi-1D chain. DMRG results show that block antiferromagnetic state is stable in K 3 ⁢Fe 2 ⁢Se 4 and reveal that the block-ordered arrangement of Fe 2.5+ ions spins arise from the competition between ferromagnetic and AFM interaction in the presence of strong electronic correlation. Our research results not only report the discovery of a clear block-type canted antiferromagnetic structure in a real quasi-1D chain material but also provide a theoretical approach to understand the block-type antiferromagnetism in quasi-1D iron chalcogenides.

antiferromagnetism↗
DOE OSTI2025

Precise mass measurement of the longest odd-odd chain of nuclei with 1+ ground states

Precise mass measurements of the ground and isomeric states of the odd-odd Rh108,110,112,114,116 were performed using the Canadian Penning Trap at Argonne National Laboratory, showing good agreement with recent JYFLTRAP measurements. A new possible isomeric state of Rh114 was also observed. These isotopes are part of the longest odd-odd chain of identical ground-state spin-parity assignment of 1+, spanning Rh104–118, despite being in a region of deformation. Realistic phenomenological mean-field calculations using the “universal” Wood-Saxon Hamiltonian were performed, which explained this phenomenon for the first time. In addition, multiquasiparticle blocking calculations were performed to study the configuration of low-lying states in the odd-odd Rh nuclei, elucidating anomalous isomeric yield ratio observed for Rh114.

Liu, B↗
NASA NTRS1987

Ground-state properties of the periodic Anderson model

The ground-state energy, hybridization matrix element, local moment, and spin-density correlations of a one-dimensional, finite-chain, periodic, symmetric Anderson model are obtained by numerical simulations and compared with perturbation theory and strong-coupling results. It is found that the local f-electron spins are compensated by correlation with other f-electrons as well as band electrons leading to a nonmagnetic ground state.

Blankenbecler, R.↗
DOE OSTI2021

Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI 2

Using ab initio density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI 2 with a 3d 1 electronic configuration. Our phonon calculations indicate that the orthorhombic Pmm2 FE-II phase is the most likely ground state, involving a ferroelectric (FE) distortion along the a axis and V-V dimerization along the b axis. Specifically, the “pseudo Jahn-Teller” effect caused by the coupling between empty V (d xz/yz and d 3z 2 -r 2 ) and O 2p states is proposed as the mechanism that stabilizes the FE distortion from the paraelectric phase. Moreover, the half-filled metallic d xy band displays a Peierls instability along the b axis, inducing a V-V dimerization. Additionally, we found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly decoupled spin singlets in the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Spin squeezing with itinerant dipoles: A case for shallow lattices

Entangled spin squeezed states generated via dipolar interactions in lattice models provide unique opportunities for quantum enhanced sensing and are now within reach of current experiments. A critical question in this context is which parameter regimes offer the best prospects under realistic conditions. Light scattering in deep lattices can induce significant decoherence and strong Stark shifts, while shallow lattices face motional decoherence as a fundamental obstacle. Here we analyze the interplay between motion and spin squeezing in itinerant fermionic dipoles in one dimensional chains using exact matrix product state simulations. We demonstrate that shallow lattices can achieve more than 5 dB of squeezing, outperforming deep lattices by up to more than 3 dB, even in the presence of low filling, loss, and decoherence. We relate this finding to SU(2)-symmetric superexchange interactions, which keep spins aligned and protect collective correlations. We show that the optimal regime is achieved for small repulsive off-site interactions, with a trade-off between maximal squeezing and optimal squeezing time. Published by the American Physical Society 2024

Wellnitz, David (ORCID:0000000349788938)↗
DOE OSTI2026

Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor

Superdiffusive spin transport in the one-dimensional (1D) Heisenberg model is a key theoretical discovery in nonequilibrium quantum many-body physics. Although extensively studied in 1D systems, the breakdown and sustenance of superdiffusion in two-dimensional (2D) lattices with integrability-breaking terms, as found in real materials, remains an open question. To address this, we develop a toy model that extends the 1D Heisenberg model with a representative set of 2D interaction types and tunable strengths. Our model exhibits varying degrees of superdiffusion breakdown depending on the interaction type, spanning ballistic to diffusive regimes. We establish and justify a hierarchy of 2D interactions based on their resilience against superdiffusion breakdown: Heisenberg >𝑋⁢𝑋 > Ising. This precise control over the superdiffusive behavior also enables rigorous benchmarking of quantum hardware, and our simulations on IBM's Heron devices confirm the hardware's ability to accurately capture these many-body nonequilibrium phenomena. Overall, our results are relevant not only to simulating superdiffusion in real materials, such as the 1D Heisenberg compound KCuF3, which contains modest nonintegrable 2D terms, but also to extending superdiffusive behavior to larger 2D qubit lattices and other 2D materials.

Alagarsamy Manikandan, Keerthi Kumaran [ORNL]↗
DOE OSTI2021

High-field spin-flop state in green dioptase

The high-field magnetic properties and magnetic order of the gem mineral green dioptase Cu 6 [Si 6 O 18 ] .6 H 2 O have been studied by means of single-crystal neutron diffraction in magnetic fields up to 21 T and magnetization measurements up to 30 T. In zero field, the Cu 2+ moments in the antiferromagnetic chains are oriented along the c axis with a small off-axis tilt. For a field applied parallel to the c axis, the magnetization shows a spin-flop-like transition at B*=12.2 T at 1.5 K. Neutron diffraction experiments show a smooth behavior in the intensities of the magnetic reflections without any change in the periodicity of the magnetic structure. Bulk and microscopic observations are well described by a model of ferromagnetically coupled antiferromagnetic X X Z spin-$\frac{1}{2}$ chains, taking into account a change of the local easy-axis direction. We demonstrate that the magnetic structure evolves smoothly from a deformed Néel state at low fields to a deformed spin-flop state in a high field via a strong crossover around B*. The results are generalized for different values of interchain coupling and spin anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Time-dependent approach to inelastic scattering spectroscopies in and away from equilibrium: Beyond perturbation theory

We propose a nonperturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schrödinger equation. Akin to an actual inelastic scattering experiment, we explicitly account for the incident and scattered particles (e.g., photons, neutrons, electrons, etc.) in the Hamiltonian and obtain the spectrum by measuring the energy and momentum lost by the particle after interacting with the sample. We illustrate the method by calculating the spin excitations of a Mott-insulating Hubbard chain after a sudden quench with the aid of the time-dependent density matrix renormalization group method. Our formalism can be applied to different forms of spectroscopies, such as neutron and Compton scattering and electron-energy-loss spectroscopy, as an example.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Deconfined classical criticality in the anisotropic quantum spin- 1 2 XY model on the square lattice

The anisotropic quantum spin- 1 2 XY model on a linear chain was solved by Lieb, Schultz, and Mattis [] and shown to display a continuous quantum phase transition at the O(2) symmetric point separating two gapped phases with competing Ising long-range order. For the square lattice, the following is known. The two competing Ising ordered phases extend to finite temperatures, up to a boundary where a transition to the paramagnetic phase occurs, and meet at the O(2) symmetric critical line along the temperature axis that ends at a tricritical point at the Berezinskii-Kosterlitz-Thouless transition temperature where the two competing phases meet the paramagnetic phase. We show that the first-order zero-temperature (quantum) phase transition that separates the competing phases as a function of the anisotropy parameter is smoothed by thermal fluctuations into deconfined classical criticality. Published by the American Physical Society 2025

Mudry, Christopher (ORCID:0000000340746758)↗
DOE OSTI2026

Quasi-One-Dimensional Spin Excitations in the Iron Pnictide NaFe 0.53 ⁢Cu 0.47 ⁢As

Spectroscopic measurements in model 1D correlated systems offer insights for understanding their two-dimensional counterparts, which include the cuprate and iron pnictide/chalcogenide superconductors. A major challenge is the identification of such correlated systems with dominantly 1D physics. Here, in this Letter, inelastic neutron scattering measurements on NaFe 0.53⁢ Cu 0.47 ⁢As single crystal directly reveal quasi-1D spin excitations, resulting from atomic order that leads to magnetic Fe and nonmagnetic Cu chains. The dominant exchange interaction is antiferromagnetic along the chain [𝑆⁢𝐽 ∥ ≈ 90.1⁢(3) meV], whereas the inter-chain couplings are much weaker [𝑆⁢𝐽 ⊥ ≈ −2.4⁢(1) meV and 𝑆⁢𝐽 c ≈ 0.15⁢(5) meV]. The quasi-1D spin excitations in NaFe 0.53 ⁢Cu 0.47⁢ As stem from both the Néel and stripe vectors, with Néel excitations sensitive to Fe impurities on the Cu site. The spin excitations in quasi-1D NaFe 0.53 ⁢Cu 0.47⁢ As and quasi-2D FeSe exhibit a striking resemblance, suggesting a common origin for their coexistent stripe and Néel excitations. Our findings demonstrate magnetic dilution in NaFeAs leads to dimension reduction of its magnetic degree of freedom, presenting a strategy for discovering low-dimensional quantum materials.

Wang, Yifan [Zhejiang Univ., Hangzhou (China)]↗
DOE OSTI2021

Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study

Motivated by experimental developments introducing the concept of spin-orbit separation, we study the real-space real-time evolution of an excitonic wave packet using a two-orbital Hubbard model in a chain. The exciton is created by exciting an electron from a lower-energy half-filled orbital to a higher-energy empty orbital. Here we carry out the real-time dynamics of the resulting excitonic wave packet using the time-dependent density matrix renormalization group. We find clear evidence of charge-spin and spin-orbit separation in real space, by tracking the time evolution of local observables. We show that the velocity of the orbiton can be tuned varying the interorbital interactions. We also present a comparative study of the dynamics of a hole in one-orbital and two-orbital Hubbard models. Moreover, we analyze the dynamics of an exciton with spin-flip excitation, where we observe fractionalized spinons induced by Hund's interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Nanoscale Size Effects on Push–Pull Fe–O Hybridization through the Multiferroic Transition of Perovskite ϵ-Fe 2 O 3

Multiferroics have tremendous potential to revolutionize logic and memory devices through new functionalities and energy efficiencies. To reach their optimal capabilities will require better understanding and enhancement of the ferroic orders and couplings. In this work, we use ϵ-Fe 2 O 3 as a model system with a simplifying single magnetic ion. Using 15, 20, and 30 nm nanoparticles, we identify that a modified and size-dependent Fe–O hybridization changes the spin–orbit coupling and strengthens it via longer octahedra chains. Fe–O hybridization is modified through the incommensurate phase, with a unique two-step rearrangement of the electronic environment through this transition with attraction and then repulsion of electrons around tetrahedral Fe. Interestingly, size effects disappear in the high-temperature phase where the strongest Fe–O hybridization occurs. By manipulating this hybridization, we tune and control the multiferroic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2016

Design, Development and Hotfire Testing of Monolithic Copper and Bimetallic Additively Manufactured Combustion Chambers

NASA and industry partners are working towards fabrication process development to reduce costs and schedules associated with manufacturing liquid rocket engine components with the goal of reducing overall mission costs. One such technique being evaluated is powder-bed fusion or selective laser melting (SLM) otherwise commonly referred to as additive manufacturing. The NASA Low Cost Upper Stage Propulsion (LCUSP) program was designed to develop processes and material characterization for the GRCop-84 copper-alloy commensurate with powder bed additive manufacturing, evaluate bimetallic deposition and complete testing of a full scale combustion chamber. As part of this development, the process has been transferred to industry partners to enable a long-term supply chain of monolithic copper combustion chambers. As a direct spin off of this program, NASA is working with industry partners to further develop the printing process for the GRCop-84 material in addition to the C-18150 (CuCrZr) material. To advance the process further and allow for optimization with multiple materials, NASA is also investigating the feasibility of bimetallic additively manufactured chambers. A 1.2k sized thrust-chamber was designed and developed to compare the printing process of the GRCop-84 and C-18150 SLM materials. A series of similar MCC liners also completed development with an Inconel 625 jacket bonded to the GRcop-84 liner evaluating direct metal deposition (DMD) laser and arc-based techniques. This paper describes the design, development, manufacturing and testing of these combustion chambers and associated lessons learned throughout the design and development process.

Gradl, Paul↗
DOE OSTI2020

Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

The ability to accurately predict the finite temperature properties and phase diagrams of realistic quantum solids is central to uncovering new phases and engineering materials with novel properties ripe for device applications. Nonetheless, there remain comparatively few many-body techniques capable of elucidating the finite temperature physics of solids from first principles. Here, we take a significant step toward developing such a technique by generalizing our previous, exact fully ab initio finite temperature Auxiliary Field Quantum Monte Carlo (FT-AFQMC) method to model periodic solids and employing it to uncover the finite temperature physics of periodic hydrogen chains. Our chains’ unit cells consist of 10 hydrogen atoms modeled in a minimal basis, and we sample 5 k-points from the first Brillouin zone to arrive at a supercell consisting of 50 orbitals and 50 electrons. Based upon our calculations of these chains’ many-body energies, free energies, entropies, heat capacities, double and natural occupancies, and charge and spin correlation functions, we outline their metal–insulator and magnetic ordering as a function of both H–H bond distance and temperature. At low temperatures approaching the ground state, we observe both metal–insulator and ferromagnetic–antiferromagnetic crossovers at bond lengths between 0.5 and 0.75 Å. We then demonstrate how this low-temperature ordering evolves into a metallic phase with decreasing magnetic order at higher temperatures. In order to contextualize our results, we compare the features we observe to those previously seen in one-dimensional, half-filled Hubbard models at finite temperature and in ground state hydrogen chains. Interestingly, we identify signatures of the Pomeranchuk effect in hydrogen chains for the first time and show that spin and charge excitations that typically arise at distinct temperatures in the Hubbard model are indistinguishably coupled in these systems. Beyond qualitatively revealing the many-body phase behavior of hydrogen chains in a numerically exact manner without invoking the phaseless approximation, our efforts shed light on the further theoretical developments that will be required to construct the phase diagrams of the more complex transition metal, lanthanide, and actinide solids of longstanding interest to physicists.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Distinct critical behaviors from the same state in quantum spin and population dynamics perspectives

There is a deep connection between the ground states of transverse-field spin systems and the late-time distributions of evolving viral populations—within simple models, both are obtained from the principal eigenvector of the same matrix. However, that vector is the wave-function amplitude in the quantum spin model, whereas it is the probability itself in the population model. We show that this seemingly minor difference has significant consequences: Phase transitions that are discontinuous in the spin system become continuous when viewed through the population perspective, and transitions that are continuous become governed by new critical exponents. We introduce a more general class of models that encompasses both cases and that can be solved exactly in a mean-field limit. Numerical results are also presented for a number of one-dimensional chains with power-law interactions. We see that well-worn spin models of quantum statistical mechanics can contain unexpected new physics and insights when treated as population-dynamical models and beyond, motivating further studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

The effect of stretching on polyamide – 6: assessment of crystallinity, mechanical properties, and surface roughness

Polyamide-6 (PA6), or nylon-6, is a widely used low-cost polymer material for various applications. Manufacturing PA6 into fibers involves a spinning process such as melt extrusion, which orients the polymer chains into a semicrystalline structure. When stretching the produced fibers to high strains, the PA6 fibers transition the metastable gamma phase back into the stable gamma phase. The effects of these large stretches on mechanical properties have not been explored after the stretch has been released. In this study, the effects on mechanical properties were studied by stretching the PA6 fibers from 10% to 50% tensile strain and subsequently releasing the fibers. The stretched fibers were characterized by X-ray diffraction and atomic force microscopy to determine the changes to the crystal structure and surface roughness. The stretched fibers were then tensile tested to failure and the tensile properties were examined. The stress-strain curves on the post-stretched PA6 fibers showed clear softening in the fibers with lower initial moduli after 30% stretching. Furthermore, these results may hold a clue to softening of fibers in applications with repeated loading and have implications for mechanical stability and fatigue of this polymeric material.

36 MATERIALS SCIENCE↗