Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Kitaev candidate material”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Defect control in the Heisenberg-Kitaev candidate material NaRuO 2

The combination of geometric frustration, extended hopping, spin-orbit coupling, and a disordered magnetic ground state make NaRuO 2 an attractive Heisenberg-Kitaev candidate material. Historically, NaRuO 2 has been a challenging material to produce, even in polycrystalline form. Here we present synthetic efforts that identify a propensity for Na Ru defects to form in NaRuO 2 , revealing a full solid-solution between NaRuO 2 and disordered Na 2 RuO 3 . We report the synthesis of alloys along the Na 3+x Ru 3–x O 6 solid solution and characterize changes in the bulk magnetization and electron transport as a function of Na loading. Furthermore, our results highlight the importance of stoichiometry control in NaRuO 2 when investigating and interpreting this material’s physical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic structure of Co 3 d states in the Kitaev material candidate honeycomb cobaltate Na 3 Co 2 SbO 6 probed with x-ray dichroism

The recent prediction that honeycomb lattices of Co 2+ (3d 7 ) ions could host dominant Kitaev interactions provides an exciting direction for exploration of new routes to stabilizing Kitaev’s quantum spin liquid in real materials. Na 3 Co 2 SbO 6 has been singled out as a potential material candidate provided that spin and orbital moments couple into a J eff = $\frac{1}{2}$ ground state, and that the relative strength of trigonal crystal field and spin-orbit coupling acting on Co ions can be tailored. Using x-ray linear dichroism (XLD) and x-ray magnetic circular dichroism (XMCD) experiments, alongside configuration interaction calculations, we confirm the counterintuitive positive sign of the trigonal crystal field acting on Co 2+ ions and test the validity of the J eff = $\frac{1}{2}$ description of the electronic ground state. Furthermore, the results lend experimental support to recent theoretical predictions that a compression (elongation) of CoO 6 octahedra along (perpendicular to) the trigonal axis would drive this cobaltate toward the Kitaev limit, assuming the J eff = $\frac{1}{2}$ character of the electronic ground state is preserved.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Using magnetic dynamics to measure the spin gap in a candidate Kitaev material

Spin-orbit entangled materials have attracted widespread interest due to the novel magnetic phenomena arising from the interplay between spin-orbit coupling and electronic correlations. However, the intricate nature of spin interactions within Kiteav materials complicates the precise measurement of low-energy spin excitations. Using Na 2 Co 2 TeO 6 as an example, we study these low-energy spin excitations using the time-resolved resonant elastic x-ray scattering (tr-REXS). Our observations unveil remarkably slow spin dynamics at the magnetic peak, whose recovery timescale is several nanoseconds. This timescale aligns with the extrapolated spin gap of ~1 μeV, obtained by density matrix renormalization group (DMRG) simulations in the thermodynamic limit. The consistency demonstrates the efficacy of tr-REXS in discerning low-energy spin gaps inaccessible to conventional spectroscopic techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Static and dynamical magnetic properties of the extended Kitaev-Heisenberg model with spin vacancies

Motivated by the potential to suppress antiferromagnetic long-range order in favor of the long-sought-after Kitaev quantum spin liquid state, we study the effect of spin vacancies in the extended Kitaev-Heisenberg model. In particular, we focus on a realistic model obtained from fitting inelastic neutron scattering on α–RuCl 3 . We observe that the long-range zigzag magnetic ordered state only survives when the doping concentration is smaller than 5%. Upon further increasing the spin vacancy concentration, the ground state becomes a short-range ordered state at low temperatures. Compared with experiments, our classical solution overstabilizes the zigzag correlation in the presence of spin vacancies. Here, our theoretical results provide guidance toward interpreting inelastic neutron scattering experiments on magnetically diluted Kitaev candidate materials

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High-temperature magnetic anomaly in the Kitaev hyperhoneycomb compound β - Li 2 IrO 3

Here, we report the existence of a high-temperature magnetic anomaly in the three-dimensional Kitaev candidate material, β - Li 2 IrO 3 . Signatures of the anomaly appear in magnetization, heat capacity, and muon spin relaxation measurements. The onset coincides with a reordering of the principal axes of magnetization, which is thought to be connected to the onset of Kitaev-like correlations in the system. The anomaly also shows magnetic hysteresis with a spatially anisotropic magnitude that follows the spin-anisotropic exchange anisotropy of the underlying Kitaev Hamiltonian. We discuss possible scenarios for a bulk and impurity origin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Pressure tuning of competing interactions on a honeycomb lattice

Exchange interactions are mediated via orbital overlaps across chemical bonds. Thus, modifying the bond angles by physical pressure or strain can tune the relative strength of competing interactions. Here we present a remarkable case of such tuning between the Heisenberg (J) and Kitaev (K) exchange, which respectively establish magnetically ordered and spin liquid phases on a honeycomb lattice. We observe a rapid suppression of the Néel temperature (T N ) with pressure in Ag 3 LiRh 2 O 6 , a spin-1/2 honeycomb lattice with both J and K couplings. Using a combined analysis of x-ray data and first-principles calculations, we find that pressure modifies the bond angles in a way that increases the ∣K/J∣ ratio and thereby suppresses T N . Consistent with this picture, we observe a spontaneous onset of muon spin relaxation (μSR) oscillations below T N at low pressure, whereas in the high pressure phase, oscillations appear only when T < T N /2. Unlike other candidate Kitaev materials, Ag 3 LiRh 2 O 6 is tuned toward a quantum critical point by pressure while avoiding a structural dimerization in the relevant pressure range.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Evidence of Chiral Fermion Edge Modes through Geometric Engineering of Thermal Hall Effect in 𝛼−RuCl 3

The experimental observation of half-integer-quantized thermal Hall conductivity in the Kitaev candidate material α-RuCl 3 has served as a signature of non-Abelian anyons through an associated chiral Majorana edge mode. However, both the reproducibility of the quantized thermal Hall conductivity and the fundamental nature of the associated heat carriers, whether bosonic or fermionic, are subjects of ongoing and vigorous debate. In a recent theoretical work, it was proposed that varying the sample geometry through creating constrictions can distinguish between different origins of the thermal Hall effect in magnetic insulators. Here, in this study, we provide experimental evidence of chiral fermion edge modes by comparing the thermal Hall effect of a geometrically constricted α-RuCl 3 sample with that of an unconstricted sample. In contrast to the unconstricted crystals where the thermal Hall signal fades below 5 K, the constricted crystals display a significant thermal Hall signal that remains measurable even at 2 K. This sharp difference agrees well with the theoretical prediction and provides compelling evidence for the contribution of chiral fermion edge modes to the thermal Hall effect in α-RuCl 3 . More broadly, this work confirms that the geometry dependence of the thermal Hall effect can help identify chiral spin liquids in candidate materials like α-RuCl 3 and paves the way for the experimental realization of thermal anyon interferometry.

Zhang, Heda [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2023

Phonon dynamics in the generalized Kitaev spin liquid

Candidate materials for the Kitaev spin liquid generically have residual interactions beyond the Kitaev coupling. It therefore becomes necessary to understand how signatures of the quantum spin liquid, e.g., fractionalization of the spin excitations, are affected by the presence of these interactions. Recently it was shown that phonon dynamics is an indirect but effective probe to study fractionalized excitations in the Kitaev spin liquid. Ultrasound experiments can measure sound attenuation, which should show characteristic temperature and angular dependence of the sound-attenuation coefficient if the scattering of phonons happens predominantly on Majorana fermions. So far the computation of the sound attenuation was only done in the pure spin-phonon coupled Kitaev model, without taking into account residual interactions. In order to understand experimental signatures, here we present a mean-field study of the sound attenuation in the generalized J-K_Γ model, which is relevant to candidate materials. Further, our findings show that as long as the system is in the spin liquid phase, characteristic features of the sound attenuation remain observable even in the presence of residual interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Spin-strain interactions under hydrostatic pressure in α-RuCl 3

We investigate the effects of hydrostatic pressure on 𝛼−RuCl 3 , a prototypical material for the Kitaev spin model on a honeycomb lattice with a possible spin-liquid ground state. Using ultrasound measurements at pressures up to 1.16 GPa, we reveal significant modifications of the acoustic properties and the 𝐻−𝑇 phase diagram of this material. Hydrostatic pressure suppresses the three-dimensional magnetic order and induces a dimerization transition at higher pressures. At low pressures, the sound attenuation exhibits a linear temperature dependence, while above 0.28 GPa, it becomes nearly temperature independent, suggesting a shift in the phonon scattering regime dominated by Majorana fermions. These findings provide new insights into spin-strain interactions in Kitaev magnets and deliver a detailed characterization of the 𝐻−𝑇 phase diagram of 𝛼−RuCl 3 under hydrostatic pressure.

Focused ion beam↗
DOE OSTI2020

Two-magnon bound states in the Kitaev model in a [111] field

It is now well established that the Kitaev honeycomb model in a magnetic field along the [111] direction harbors an intermediate gapless quantum spin liquid (QSL) phase sandwiched between a gapped non-Abelian QSL at low fields $H < H_{c1}$ and a partially polarized phase at high fields $H > H_{c2}$. Here, we analyze the low-field and high-field phases and phase transitions in terms of single- and two-magnon excitations using exact diagonalization and density matrix renormalization group methods. In this work, we find that the energy to create a bound state of two-magnon $Δ_p$ becomes lower than the energy to create a single spin flip $Δ_s$ near $H_{c2}$. In the entire Kitaev spin liquid, $Δ_p < Δ_s$ and both gaps vanish at $H_{c2}$. We make testable predictions for magnon pairing that could be observable in Raman scattering measurements on Kitaev QSL candidate materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Stacking disorder and thermal transport properties of α-RuCl 3

α-RuCl 3 , a well-known candidate material for Kitaev quantum spin liquid, is prone to stacking disorder due to the weak van der Waals bonding between the honeycomb layers. After a decade of intensive experimental and theoretical studies, the detailed correlation between stacking degree of freedom, structure transition, magnetic, and thermal transport properties remains unresolved. In this work, we reveal the effects of a small amount of stacking disorder inherent even in high quality α-RuCl 3 crystals. This small amount of stacking disorder results in the variation of the magnetic ordering temperature, and it suppresses the structure transition and thermal conductivity. Crystals with a minimal amount of stacking disorder have a T N > 7.4 K and exhibit a well-defined structure transition around 140 K upon cooling. For those with more stacking faults and a T N below 7 K, the structure transition occurs well below 140 K upon cooling and is incomplete, manifested by the diffuse streaks and the coexistence of both high-temperature and low-temperature phases down to the lowest measurement temperature. Both types of crystals exhibit oscillatory field-dependent thermal conductivity and a plateaulike feature in thermal Hall resistivity in the field-induced quantum spin liquid state. However, α-RuCl 3 crystals with a minimal amount of stacking disorder have a higher thermal conductivity that pushes the thermal Hall conductivity to be closer to the half-integer quantized value. Importantly, these findings demonstrate a strong correlation between layer stacking, structure transition, magnetic, and thermal transport properties, underscoring the importance of interlayer coupling in α-RuCl3 despite the weak van der Waals bonding.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Static magnetic order with strong quantum fluctuations in spin-1/2 honeycomb magnet Na 2 Co 2 TeO 6

Kitaev interactions, arising from the interplay of frustration and bond anisotropy, can lead to strong quantum fluctuations and, in an ideal case, to a quantum-spin-liquid state. However, in many nonideal materials, spurious non-Kitaev interactions typically promote a zigzag antiferromagnetic order in the d-orbital transition-metal compounds. Here, by combining neutron scattering with muon-spin rotation and relaxation techniques, we provide mechanism insights into the exotic properties of Na 2 Co 2 TeO 6 , a candidate material of the Kitaev model. Below T N , the zero-field muon-spin relaxation rate becomes almost constant (~0.45 μs –1 ). We attribute this temperature-independent relaxation rate to the strong quantum fluctuations, as well as to the frustrated Kitaev interactions. As the magnetic field increases, neutron scattering data indicate a broader spin-wave excitation at the K-point. Therefore, quantum fluctuations seem not only robust but are even enhanced by the applied magnetic field. Our findings provide valuable hints for understanding the onset of the quantum-spin-liquid state in Kitaev materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Temperature evolution of the phonon dynamics in the Kitaev spin liquid

In this work, we present a study of the phonon dynamics in the honeycomb Kitaev spin model at finite temperatures. We show that the fractionalized spin excitations of the Kitaev spin liquid, the itinerant Majorana fermions, and static Z 2 fluxes have distinct effects on the phonon dynamics, which makes the phonon dynamics a promising tool for exploring the Kitaev spin liquid candidate materials. In particular, we focus on the signature of the fractionalized excitations in the thermodynamic behavior of the sound attenuation and the phonon Hall viscosity: the former describes the phonon decay into the fractionalized excitations, and the latter is the leading order time-reversal symmetry breaking effect on the acoustic phonon. We find that the angular dependence of the attenuation coefficient and its magnitude is modified by the thermal excitation of the Z 2 fluxes. The strength of this effect strongly depends on the relative magnitude of the sound velocity and the Fermi velocity characterizing the low-energy Majorana fermions. We also show that the Hall viscosity is strongly suppressed by the increase of the density of the Z 2 fluxes at finite temperatures. All these observations reflect the effects of the emergent disorder on the Majorana fermions introduced by the Z 2 fluxes. Our analysis is based on the complementary analytical calculations in the low-temperature zero-flux sector, and numerical calculations in the inhomogeneous flux sectors at intermediate and high temperatures with stratified Monte Carlo (strMC) method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Dynamics of fractionalized mean-field theories: Consequences for Kitaev materials

There have been substantial recent efforts, both experimentally and theoretically, to find a material realization of the Kitaev spin liquid—the ground state of the exactly solvable Kitaev model on the honeycomb lattice. Candidate materials are now plentiful, but the presence of non-Kitaev terms makes comparison between theory and experiment challenging. Here, we rederive time-dependent Majorana mean-field theory and extend it to include quantum phase information, allowing the direct computation of the experimentally relevant dynamical spin-spin correlator, which reproduces exact results for the unperturbed model. In contrast to previous work, we find that small perturbations do not substantially alter the exact result, implying that α-RuCl 3 is perhaps farther from the Kitaev phase than originally thought. Our approach generalizes to any correlator and to any model where Majorana mean-field theory is a valid starting point.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Geometrical frustration versus Kitaev interactions in BaCo 2 (AsO 4 ) 2

Recently, Co-based honeycomb magnets have been proposed as promising candidate materials to host the Kitaev spin liquid (KSL) state. One of the front-runners is BaCo 2 (AsO 4 ) 2 (BCAO), where it was suggested that the exchange processes between Co 2+ ions via the surrounding edge-sharing oxygen octahedra could give rise to bond-dependent Kitaev interactions. In this work, we present and analyze a comprehensive inelastic neutron scattering (INS) study of BCAO with fields in the honeycomb plane. Combining the constraints from the magnon excitations in the high-field polarized state and the inelastic spin structure factor measured in zero magnetic field, we examine two leading theoretical models: the Kitaev-type JK Γ Γ ′ model and the XXZ - J 1 - J 3 model. We show that the existing experimental data can be consistently accounted for by the XXZ - J 1 - J 3 model but not by the JK Γ Γ ′ model, and we discuss the implications of these results for the realization of a spin liquid phase in BCAO and more generally for the realization of the Kitaev model in cobaltates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Kitaev physics in the two-dimensional magnet NiPSe 3

The Kitaev interaction, found in candidate materials such as α − RuCl 3 , occurs through the metal ( M )-ligand ( X )-metal ( M ) paths of the edge-sharing octahedra because the large spin-orbit coupling (SOC) on the metal atoms activates directional spin interactions. Here, we show that even in 3 d transition-metal compounds, where the SOC of the metal atom is negligible, heavy ligands can induce bond-dependent Kitaev interactions. In this work, we take as an example the 3 d transition-metal chalcogenophosphate NiPSe 3 and show that the key is found in the presence of a sizable SOC on the Se p orbital, one which mediates the super-exchange between the nearest-neighbor Ni sites. Our study provides a pathway for engineering enhanced Kitaev interactions through the interplay of SOC strength, lattice distortions, and chemical substitutions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Weak-field induced nonmagnetic state in a Co-based honeycomb

Layered honeycomb magnets are of interest as potential realizations of the Kitaev quantum spin liquid (KQSL), a quantum state with long-range spin entanglement and an exactly solvable Hamiltonian. Conventional magnetically ordered states are present for all currently known candidate materials, however, because non-Kitaev terms in the Hamiltonians obscure the Kitaev physics. Current experimental studies of the KQSL are focused on 4 d or 5 d transition metal–based honeycombs, in which strong spin-orbit coupling can be expected, yielding Kitaev interaction that dominates in an applied magnetic field. In contrast, for 3 d -based layered honeycomb magnets, spin-orbit coupling is weak, and thus, Kitaev physics should be substantially less accessible. Here, we report our studies on BaCo 2 (AsO 4 ) 2 , for which we find that the magnetic order associated with the non-Kitaev interactions can be fully suppressed by a relatively low magnetic field, yielding a nonmagnetic material and implying the presence of strong magnetic frustration and weak non-Kitaev interactions.

Science & Technology - Other Topics↗
DOE OSTI2021

Proximate ferromagnetic state in the Kitaev model material α-RuCl 3

α-RuCl 3 is a major candidate for the realization of the Kitaev quantum spin liquid, but its zigzag antiferromagnetic order at low temperatures indicates deviations from the Kitaev model. We have quantified the spin Hamiltonian of α-RuCl 3 by a resonant inelastic x-ray scattering study at the Ru L 3 absorption edge. In the paramagnetic state, the quasi-elastic intensity of magnetic excitations has a broad maximum around the zone center without any local maxima at the zigzag magnetic Bragg wavevectors. This finding implies that the zigzag order is fragile and readily destabilized by competing ferromagnetic correlations. The classical ground state of the experimentally determined Hamiltonian is actually ferromagnetic. The zigzag state is stabilized by quantum fluctuations, leaving ferromagnetism – along with the Kitaev spin liquid – as energetically proximate metastable states. The three closely competing states and their collective excitations hold the key to the theoretical understanding of the unusual properties of α-RuCl 3 in magnetic fields.

36 MATERIALS SCIENCE↗