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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Rethinking 𝛼−RuCl 3 : Parameters, models, and phase diagram

RuCl 3 was likely the first ever deliberately synthesized ruthenium compound, following the discovery of the 44 Ru element in 1844. For a long time it was known as an oxidation catalyst, with its physical properties being discrepant and confusing, until a decade ago when its allotropic form 𝛼−RuCl 3 rose to exceptional prominence. This “rediscovery” of 𝛼−RuCl 3 has not only reshaped the hunt for a material manifestation of the Kitaev spin liquid, but it has opened the floodgates of theoretical and experimental research in the many unusual phases and excitations that the anisotropic-exchange magnets as a class of compounds have to offer. Given its importance for the field of Kitaev materials, it is astonishing that the low-energy spin model that describes this compound and its possible proximity to the much-desired spin-liquid state is still a subject of significant debate ten years later. In the present study, we argue that the existing key phenomenological observations put strong natural constraints on the effective microscopic spin model of 𝛼−RuCl 3 , and specifically on its spin-orbit-induced anisotropic-exchange parameters that are responsible for the nontrivial physical properties of this material. These constraints allow one to focus on the relevant region of the multidimensional phase diagram of the 𝛼−RuCl 3 model, suggest an intuitive description of it via a different parametrization of the exchange matrix, offer a unifying view on the earlier assessments of its parameters, and bring closer together several approaches to the derivation of anisotropic-exchange models. We explore extended phase diagrams relevant to the 𝛼−RuCl 3 parameter space using quasiclassical, Luttinger-Tisza, exact diagonalization, and density-matrix renormalization-group methods, demonstrating a remarkably close quantitative accord between them on the general structure and hierarchy of the phases, with the zigzag, ferromagnetic, and incommensurate phases that are proximate to each other. As a result, one of the highlights is the detailed agreement on the nature of the incommensurate phases that realize two distinct counterrotating helical states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Strong Kitaev Interaction in BaCo 2⁢ (AsO 4 ) 2

The inelastic neutron scattering results and their analysis unequivocally point to a dominant Kitaev interaction in the honeycomb-lattice cobaltate BaCo 2 ⁢(AsO 4 ) 2 . Our anisotropic-exchange model closely describes all available neutron scattering data in the material’s field-polarized phase. Furthermore, the density-matrix renormalization group results for our model are in close accord with the unusual double-zigzag magnetic order and the low in-plane saturation field of BaCo 2 ⁢(AsO 4 ) 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Scattering neutrinos, spin models, and permutations

We consider a class of Heisenberg all-to-all coupled spin models inspired by neutrino interactions in a supernova with N degrees of freedom. These models are characterized by a coupling matrix that is relatively simple in the sense that there are only a few, relative to N , nontrivial eigenvalues, in distinction to the classic Heisenberg spin-glass models, leading to distinct behavior in both the high-temperature and low-temperature regimes. When the momenta of the neutrinos are uniform and random in directions, we can calculate the large- N partition function for the quantum Heisenberg model. In particular, the high-temperature partition function predicts a non-Gaussian density of states, providing interesting counterexamples showing the limits of general theorems on the density of states for quantum spin models. We can repeat the same argument for classical Heisenberg models, also known as rotor models, and we find the high-temperature expansion is completely controlled by the eigenvalues of the coupling matrix, and again predicts non-Gaussian behavior for the density of states as long as the number of eigenvalues does not scale linearly with N . Indeed, we derive the amusing fact that these partition functions are essentially the generating function for counting permutations in the high-temperature regime. Finally, for the case relevant to neutrinos in a supernova, we identify the low-temperature phase as a unique state with the direction of the momenta of the neutrino dictating its coherent state in flavor-space, a state we dub the “flavor-momentum-locked” state. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Symmetry-projected spin-AGP methods applied to spin systems

Symmetry-projected wave function methods capture static correlation by breaking and restoring the symmetries of a system. In this article, we present the symmetry-projected spin antisymmetrized geminal power (spin-AGP) state projected onto space group symmetry as well as complex conjugation, spin-flip, and time-reversal symmetries. The method is benchmarked on the 1D XXZ model and the 2D J 1 − J 2 model with square and triangular lattices. Our results indicate that symmetry projection methods provide a powerful tool for frustrated spin systems.

Antisymmetrized geminal power↗
DOE OSTI2025

Quantum stabilization of unexpected ordered phases on the honeycomb lattice

In this work, I discuss and showcase the utility of the method called minimally-augmented spin-wave theory (MAGSWT) as a relatively simple semi-analytical approach to the phase diagrams of quantum magnets. It complements numerical methods by providing physical insight into which states are competitive and by yielding approximate phase boundaries that agree well with much more numerically intensive calculations. This approach enabled me to construct the faithful phase diagrams of two paradigmatic honeycomb-lattice models in the quantum S=1/2 limit, the J 1 –J 3 FM-AF and J 1 –J 2 AF models, for the collinear quantum phases that replace or extend the classical ones. The results are in good qualitative and semi-quantitative agreement with state-of-the-art numerical studies for these models, correctly capturing the emergence of unexpected quantum phases and the suppression of classically favored spiral orders by quantum fluctuations. This study provides a much-needed important guidance to the ongoing theoretical and experimental searches of the unconventional quantum states. This work will be of significant and timely interest to both theorists and experimentalists in the field of quantum magnetism, broadly defined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Impurity-induced moment freezing in NaFe x⁢ Ru 1–x O 2

We report the impact of magnetic impurity substitution on the quantum disordered magnetic ground state of NaRuO 2 . Local S = 5/2 moments are introduced into the frustrated triangular lattice of J eff = 1/2 Ru moments via Fe substitution in NaFe x⁢ Ru 1–x O 2 , and the evolution of the magnetic ground state is reported. Local spin freezing associated with conventional spin-glass behavior is observed upon Fe substitution, marking an impurity-induced freezing of the primarily dynamic magnetic ground state in NaRuO 2 . Furthermore, local Fe moments induce a Curie-Weiss magnetic behavior in the uniform magnetic susceptibility, and the local moment magnitude is best described by dynamic Ru moments polarized about impurity sites. Furthermore, our results establish an impurity-doping phenomenology consistent with inherently dynamic moments in NaRuO 2 that are pinned by local magnetic impurities, similar to “swiss cheese” models of impurity-substituted copper oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evidence of Dirac Quantum Spin Liquid in YbZn 2⁢ GaO 5

The emergence of a quantum spin liquid (QSL), a state of matter that can result when electron spins are highly correlated but do not become ordered, has been the subject of a considerable body of research in condensed matter physics [1,2]. Spin liquid states have been proposed as hosts for high-temperature superconductivity [3] and can host topological properties with potential applications in quantum information science [4]. The excitations of most quantum spin liquids are not conventional spin waves but rather quasiparticles known as spinons, whose existence is well established experimentally only in one-dimensional systems; the unambiguous experimental realization of QSL behavior in higher dimensions remains challenging. Here, in this work, we investigate the novel compound $YbZn_{2}GaO_{5}$, which hosts an ideal triangular lattice of effective spin-1/2 moments with no detectable inherent chemical disorder. Thermodynamic and inelastic neutron scattering measurements performed on high-quality single crystal samples of $YbZn_{2}GaO_{5}$ exclude the possibility of long-range magnetic ordering down to 0.06 K, demonstrate a quadratic power law for the specific heat and reveal a continuum of magnetic excitations in parts of the Brillouin zone. Both low-temperature thermodynamics and inelastic neutron scattering spectra suggest that $YbZn_{2}GaO_{5}$ is a U(1) Dirac QSL with spinon excitations concentrated at certain points in the Brillouin zone. We advanced these results by performing additional specific heat measurements under finite fields, further confirming the theoretical expectations for a Dirac QSL on the triangular lattice of $YbZn_{2}GaO_{5}$.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Anharmonic phonons, thermal expansion, and nuclear quantum effects in Zn

The anharmonic behavior of phonons and thermal expansion of hexagonal zinc were studied from 15 to 690 K by inelastic neutron scattering (INS) and ab initio simulations. Phonon spectra were measured for Q-points covering the full Brillouin zone, giving the phonon density of states (DOS) and dispersions along high-symmetry directions. The dispersions were sharp at 15 K, but diffuse intensity was observed at energies above them. The dispersions broadened with temperature T and the diffuse intensity became stronger. This diffuse intensity appeared in all INS measurements and simulations, except for classical molecular dynamics at 15 K. The temperature-dependent effective potential (TDEP) method, which included the nuclear quantum effect from zero-point vibrational dynamics, was used to calculate the free energy and thermal expansion. For T < 100 K nuclear quantum effects were important for obtaining the correct negative thermal expansion, and path integral molecular dynamics (PIMD) was particularly effective for obtaining the negative thermal expansion in the basal plane. A Heisenberg-Langevin model for interacting phonons coupled to a thermal bath was able to reproduce the shape and intensity of the diffuse spectral features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Is the Kolmogoroff model applicable to large-scale turbulence?

In view of the present discussion, the Heisenberg-Kolmogoroff (HK) model of turbulence that is often used for turbulent phenomena on all scales is actually valid for a turbulent spectrum wavelength band typically much smaller than the size of the system, and cannot describe phenomena at large scales in astrophysical systems. The results of mixing length theory cannot be accommodated within the HK model's framework without the adoption of an unreasonable coupling constant. It is also noted that the use of the observed velocity-size relationship in molecular clouds with turbulent velocity values of about l to the 1/2-power, within the HK model, gives rise to a growth rate that does not correspond to any known physical processes suspected of operating in molecular clouds.

Canuto, V. M.↗
DOE OSTI2026

A new layered kagome strip structure Na 2 Co 3 (AsO 4 ) 2 (OH) 2 : static and dynamic magnetic properties

One-dimensional kagome strip chains share much of the same frustrated structural motif as two-dimensional kagome antiferromagnets, making them valuable for deepening our understanding of kagome lattice magnetism. In this paper, we report the hydrothermal synthesis and detailed structural and property characterization of Na 2 Co 3 (AsO 4 ) 2 (OH) 2 , a striped kagome system. The crystal structure was characterized using single crystal X-ray diffraction which reveals that Na 2 Co 3 (AsO 4 ) 2 (OH) 2 crystallizes in monoclinic crystal system C2/m. The structure features a one-dimensional kagome strip lattice built from Co 2+ ions and undergoes an antiferromagnetic transition at T N = 14 K. The magnetic ground state at zero field was characterized using neutron powder diffraction. Below the magnetic transition, Na 2 Co 3 (AsO 4 ) 2 (OH) 2 orders into an antiferromagnetic structure with a k-vector (0.5, 0.5, 0.5). In the proposed model, the Co1 moment is predominantly confined to the ac-plane while the Co2 moment is primarily aligned along the b-axis. Two flat bands were observed in the inelastic neutron spectra below the magnetic transition, 5 and 10 meV. Inelastic neutron spectra were modeled with a Heisenberg Hamiltonian including three nearest-neighbor exchange interactions (J 1 , J 2 , J 3 ) and strong single-ion anisotropy to stabilize the observed magnetic structure. Our study highlights the complexity of Co 2+ -based kagome strip magnetic lattice compound Na 2 Co 3 (AsO 4 ) 2 (OH) 2 which provides an excellent platform to broaden our understanding of the frustrated kagome magnetic lattice space.

Liurukara, Duminda S. [Oak Ridge National Laborato↗
DOE OSTI2025

Spin dynamics in the itinerant antiferromagnet SrCr 2 ⁢As 2

SrCr 2 ⁢As 2 is an itinerant antiferromagnet in the same structural family as the SrFe 2 ⁢As 2 high-temperature superconductors. Here, we report our calculations of exchange-coupling parameters 𝐽 𝑖⁢𝑗 for SrCr 2 ⁢As 2 using a static linear-response method based on first-principles electronic-structure calculations. We find that the dominant nearest-neighbor exchange coupling 𝐽 1 >0 is antiferromagnetic whereas the next-nearest-neighbor exchange coupling 𝐽 2 <0 is ferromagnetic with 𝐽 2 /𝐽 1 = −0.68, reinforcing the checkerboard in-plane magnetic structure. Thus, unlike other transition-metal arsenides based on Mn, Fe, or Co, we find no competing magnetic interactions in SrCr 2 ⁢As 2 , which aligns with experimental findings. Moreover, the orbital resolution of exchange interactions shows that 𝐽 1 and 𝐽 2 are dominated by direct exchange mediated by the Cr 𝑑 orbitals. To validate the calculations we conduct inelastic neutron-scattering measurements on powder samples that show steeply dispersive magnetic excitations arising from the magnetic Γ points and persisting up to energies of at least 175 meV. The spin-wave spectra are then modeled using the Heisenberg Hamiltonian with the theoretically calculated exchange couplings. In conclusion, the calculated neutron-scattering spectra are in good agreement with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Magnetic dilution in the triangular lattice antiferromagnet NaYb 1−𝑥 ⁢Lu 𝑥 ⁢O 2

The delafossitelike compound NaYbO 2 hosts a triangular lattice of Yb 3+ moments and is a promising candidate for the realization of a quantum spin liquid ground state—an exotic, quantum-disordered magnetic phase featuring long-range entanglement of spins. Tuning this system away from this quantum-disordered regime toward classical order or spin freezing is a powerful approach to shed light on the nature of the parent ground state. Here we leverage the substitution of nonmagnetic Lu 3+ onto the Yb 3+ sites to study the effects of magnetic disorder in NaYbO 2 using low-temperature ac susceptibility, heat capacity, and muon spin relaxation (𝜇⁢SR) measurements. Here, our 𝜇⁢SR measurements reveal resilient, correlated magnetic fluctuations that persist to at least 15% dilution, precluding conventional spin freezing and magnetic inhomogeneity. Heat capacity and magnetic susceptibility resolve a rapid suppression of the field-induced “up-up-down” magnetic order upon dilution and a crossover in the power-law behavior of the low-temperature magnetic excitations associated with the zero-field quantum disordered ground state. Taken together, these results support the notion of a robust network of entangled moments in NaYbO 2 and provide experimental validation of several models of a Heisenberg triangular lattice antiferromagnet in the presence of disorder.

Muon spin relaxation & rotation↗
DOE OSTI2025

Unit-density SU(3) Fermi-Hubbard model with spin-flavor imbalance

The advent of ultracold alkaline-earth atoms in optical lattices has established a platform for investigating correlated quantum matter with SU⁡(𝑁) symmetry, offering highly tunable model parameters that allow experiments to access phenomena that are unavailable in conventional materials. Understanding the ground-state physics of SU⁡(𝑁) Fermi-Hubbard models away from the Heisenberg limit and from the spin-flavor balanced setting is important, as examining the flavor imbalance reveals new physics in Fermi-Hubbard models and shows how SU⁡(𝑁) phases react to practical experimental imperfections in optical lattices. Here, in this study, mean-field phase diagrams are presented for the unit-density SU(3) Fermi-Hubbard model at two sets of flavor densities, ($\frac{1}{3}$ − 𝛿, $\frac{1}{3}$ + 𝛿, $\frac{1}{3}$) and ($\frac{1}{4}$ − 𝛿, $\frac{1}{4}$ +𝛿, $\frac{1}{2}$), with the flavor imbalance introduced as 𝛿. Novel phases are identified at moderate interaction strengths for both densities, and their robustness is investigated in the presence of flavor imbalance. Furthermore, we provide microscopic explanations of the phases found and their stability. Analysis of thermal ensembles of random mean-field solutions indicate that, at temperatures accessible in state-of-the-art cold atom experiments, some spin orders are hard for conventional scattering or local observable measurements to detect, but can be more accessible with quantum gas microscopy in optical lattice experiments. This work also shows that nesting and Mottness, intertwined in the usual SU(2) Hubbard model in stark contrast to generic materials, can be tuned in the SU(3) model and play distinct roles. The resulting phase diagrams not only deepen our understanding of SU⁡(𝑁) Fermi-Hubbard models but also inform future experimental search for new phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Nonequilibrium magnons studied by inelastic neutron scattering

In this work, we explore time-resolved dynamics of non-equilibrium magnons in Rb2MnF4, a model two-dimensional square lattice Heisenberg antiferromagnet using a novel laser-neutron pump-probe technique. This technique uses a nanosecond pulsed laser to periodically excite magnons to out-of-equilibrium states and then probe the resulting dynamics using INS.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic properties of metastable honeycomb KCoAsO 4

We present comprehensive neutron scattering data on polycrystalline samples of a new metastable honeycomb material KCoAsO 4 . Below 𝑇 𝑁 = 14 K, the system orders into a zigzag antiferromagnetic state, with spins ordered into alternating ferromagnetic chains similar to the isostructural sister compound KNiAsO 4 . In the case of KCoAsO 4 , we find the moments are robustly canted out of plane closer to the crystallographic 𝑐 axis. A combination of weak interlayer coupling, lattice strain, and inhomogeneities lead to the coexistence of two magnetic ordering wave vectors 𝑘 1 = (1.5 0 0) and 𝑘 2 = (0.5 0 0.5), where the two structures differ only in their layer stacking. Inelastic data show the presence of a spin orbital mode at 24 meV, supporting a pseudospin $\tilde{𝑆}$ = 1/2 Kramer's doublet ground state of the Co 2+ ions. We model the low energy excitations using both a conventional XXZ Hamiltonian and generalized Kitaev Heisenberg Hamiltonian within a linear spin wave limit. While either model can qualitatively reproduce the observed spectra, the lack of fine features and observation of disorder prevent a clear-cut determination of the low energy Hamiltonian. In the case of an XXZ-type model, a large easy-axis anisotropy is necessary to reproduce the gapped spectra and canting of the magnetic moments. For the generalized Kitaev model, despite the large canting of the moments away from the honeycomb layers, we find a noticeable if nondominant Kitaev term persists. In conclusion, the contrast of the magnetic properties of KCoAsO 4 to other cobalt honeycombs highlights the sensitivity of the low energy magnetic properties of Co 2+ to fine details of its crystalline environment.

Honeycomb lattice↗