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At least 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Escalated Phase Separation Driven Enhanced Magnetoresistance in Manganite/Iridate Epitaxial Heterostructures

Phase separation in manganites leads to unique magnetic and electronic properties. 50% Ca-doped LaMnO 3 (LCMO), at the boundary of ferromagnetic (FM) and antiferromagnetic (AFM) states in La 1-x Ca x MnO 3 (0 ≤ x ≤ 1), is an ideal system to study phase separation behavior. The investigation reveals the effect of a 5d-metal perovskite SrIrO 3 (SIO) on the phase separation, magnetic, and magnetoresistance (MR) properties of LCMO. Single-layer and bilayer LCMO films, both appear purely ferromagnetic along the in-plane (IP) magnetic field direction, but show the tendency of temperature-dependent ferromagnetic and antiferromagnetic or charge-ordered (CO) phase separation with the out-of-plane (OOP) applied field. The MR, and colossal magnetoresistance (CMR), observed in LCMO/SIO bilayers are two orders and an order of magnitude (in %) larger, respectively than that in the single-layer film. The coexistence of FM and AFM/CO phases is responsible for the CMR and MR enhancement in the LCMO/SIO bilayer, pointing toward the importance of the phase separation and competition of both the individual materials in enhancing their magnetic and electronic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Orbital Hybridization and Magnetic Coupling at Cuprate–Manganite Interfaces Driven by Manganite Doping

Fundamental understanding of interface mechanisms that generate unexpected physical properties in the cuprate/manganite heterostructures is essential for possible applications as spintronic devices. In this study, CaCuO 2 /La 1–x Sr x MnO 3 (CCO/LSMO) superlattices are investigated, where the infinite-layer cuprate CCO does not have apical oxygen for Cu in the Ca-plane so that the Mn–O–Cu superexchange coupling can be only present at the MnO 2 –(La,Sr)O–CuO 2 interface. Two different doping states for the manganites are studied, namely x = 0.1 and x = 0.3, corresponding to the ferromagnetic insulating and ferromagnetic metallic states, respectively, in the manganite phase diagram. Linear and circular dichroism in X-ray absorption by synchrotron radiation at Cu and Mn L-edges clearly demonstrate that in the absence of apical oxygen in the cuprate block, the magnetic coupling between the LSMO and CCO is weakly ferromagnetic when LSMO is metallic, while it is antiferromagnetic when LSMO is insulating, along with an increased Cu 3d(3z 2 –r 2 ) and Mn 3d(3z 2 –r 2 ) orbital occupation. It is proposed that the Mn 3d valence band upward shift driven by the enhancement of Mn 3+ content in the underdoped sample enhances the orbital hybridization. The stronger hybridization at the interface MnO 2 –(La,Sr)O–CuO 2 gives rise to the antiferromagnetic coupling between cuprate and underdoped manganite.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

A unified approach for computing (i) spin-transfer torque in magnetic trilayers like spin valve and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces, and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled material, where injected charge current flows parallel to the interface, was reviewed. The experimentally explored and technologically relevant spin-orbit-coupled materials include 5d heavy metals, topological insulators, Weyl semimetals, and transition metal dichalcogenides. This approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green’s functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. Illustrative examples are provided by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations, as well as by computing spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide. In addition, it is shown here how spin-orbit proximity effect, quantified by computing (via first-principles retarded Green’s function) spectral functions and spin textures on monolayers of realistic ferromagnetic material like Co in contact with heavy metal or monolayer transition metal dichalcogenide, can be tailored to enhance the magnitude of spin-orbit torque. Furthermore, errors made in the calculation of spin-transfer torque are quantified when using Hamiltonian from collinear density functional theory, with rigidly rotated magnetic moments to create noncollinear magnetization configurations, instead of proper (but computationally more expensive) self-consistent Hamiltonian obtained from noncollinear density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The structural modification and magnetism of many-layer epitaxial graphene implanted with low-energy light ions

Modifying the properties of graphene has gained wide interest for a plethora of potential applications, including spintronics. One approach has demonstrated that proton irradiation can induce ferromagnetism in graphene as well as in graphite. However, little is known about how the protons interact with graphene, the mechanism that creates the ferromagnetism, or whether the protons remain in the graphene. Here we report an investigation, broadly relevant to graphitic carbon, using low-energy (360–2000 eV) ions of hydrogen, deuterium, and helium implanted into multilayer epitaxial graphene. Complementary x-ray and neutron reflectivity demonstrate that essentially all of the implanted hydrogen remains chemisorbed in graphene. In situ x-ray diffraction reveals significantly different rates of interlayer expansion of the multilayer graphene. Analysis of these data demonstrates that the interlayer expansion arises entirely from the interstitials created by the ions and not from hydrogen that remains in the graphene. The results also establish a quantitative measure of the layer expansion due to carbon interstitials. Magnetometry and x-ray diffraction studies show that the magnetic moment relates to the amount of interstitial carbon rather than the amount of hydrogen, demonstrating that the induced room-temperature ferromagnetism arises directly from the disrupted bonding of the carbon lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2023

High-gradient magnetic separation of colloidal uranium oxide particles from soil components in aqueous suspensions

The separation of uranium oxide (UO 2 ) particles from soil-surrogate particles in aqueous suspensions was achieved using filtration enhanced by a magnetic field. Enhanced attraction of paramagnetic UO 2 colloids to a ferromagnetic stainless-steel filter placed in a strong magnetic field arises because of the positive magnetic susceptibility of the particles and the high-gradient field generated near ferromagnetic fibers. Enhanced uptake of smaller particles over larger ones occurs through Brownian motion that promotes the collision of particles with the ferromagnetic fibers of the filter. Hence, this work focused on UO 2 particles in the colloidal size range. Experiments used a water-cooled electromagnet and an array of permanent magnets. Chemical analysis showed that the magnetic field increased the capture efficiency of uranium particles from a range of 27–53% with the magnet off up to 98% with the magnet on after a single pass of the suspension through the filter. Further, the recovery of the UO 2 particles from the filter, however, was more difficult to achieve. Small amounts of UO 2 , together with significant amounts of background SiO 2 particles, were removed from the filter during a first flush with the magnetic field on. A much larger recovery of UO 2 was not observed until a second out-of-field flush was performed, which also released some SiO 2 . The degree to which particle separation was enhanced through the use of multi-stage filtration compared to single pass-through filtration was also examined. A design was suggested that could be used to optimize the separation efficiency for a continuous process.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z = Al, In)

In this work, electronic structure, and magnetic and structural properties of quaternary Heusler alloys ZrRhTiZ (Z = Al, In) have been analyzed from first principles calculations. The ferromagnetic ground state and thermodynamical stability of these compounds are supported by relative total energies, and by derived formation and cohesive energies, respectively. The investigated Curie temperatures of the compounds exceed room temperature indicating that these compounds are promising candidates for beyond room temperature spintronics and magneto-electronics applications. Both compounds follow the Slater-Pauling 18 electron rule and exhibit half-metallic ferromagnetic behavior with magnetic moments of 2 μB with 100% spin polarization in one spin channel at the Fermi-level. The effect of uniform strain on half-metallicity of these compounds inverts the band gap from one spin channel to another spin channel with a mixed spin (magnetic moment) regime that can be mapped to an exchange bias like effect observed in some of the magnetic Heusler compounds. The half metallic ferromagnetic behavior is retained within –2 to 2% strain contrasting with the anomalous spin flip in –1% and 1% strain in ZrRhTiZ (Z = Al, In).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Theory meets experiment: Insights into structure and magnetic properties of Fe 1-x Ni x B alloy

Here, we studied the structural and magnetic properties of the solid solution Fe 1-x Ni x B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray spectroscopy reveal that the Fe 1-x Ni x B solid solution crystallizes in the β-FeB structure type up to x = 0.6–0.7 and exhibits anisotropic unit cell volume contraction with increasing Ni concentration. Magnetic measurements showed a transition from ferromagnetism to paramagnetism around x = 0.7. For x = 0.5, the low (< 0.3 μ B ) magnetic moments suggest itinerant magnetism despite the relatively high Curie temperature (up to 225 K). Theoretical calculations indicated different types of magnetic orderings depending on the Fe/Ni atomic order, with the antiferromagnetic state being stable for ordered FeNiB 2 , whereas the ground state is ferromagnetic for the disordered alloy. Calculations also predicted the coexistence of low- and high-spin states in Fe atoms around the composition with x = 0.5, in line with the experimental evidence from 57 Fe Mössbauer spectroscopy. The two magnetically distinct Fe sites for x = 0.3, 0.4, and 0.5 observed by 57 Fe Mössbauer spectroscopy can also be interpreted as two magnetically different regions or clusters. The formation of these clusters could affect the critical behavior near a quantum magnetic transition based on a potential ferromagnetic quantum critical point identified computationally and experimentally near x = 0.64. This work highlights the complex interplay between structure and magnetism in Fe 1-x Ni x B alloys, suggesting areas for future research on quantum critical behavior.

Bhaskar, Gourab [Iowa State Univ., Ames, IA (Unite↗
DOE OSTI2022

Investigating a novel magnetic MAX phase nitride and its (001)-surfaces

We report magnetic MAX phases including their surfaces exhibit promising functional properties for magneto-electronic devices and self-monitoring smart coatings. By employing an integrated ab-initio approach, here we investigate a new member of the MAX phase, Mn 2 AuN. This compound satisfies the chemical, mechanical and dynamical stability criteria, leading to a possibility of its synthesis, and exhibits electronic and elastic anisotropy. The identified ferromagnetic configuration (with high Curie temperature) is the most energetically favorable among the five different spin configurations i.e., non-magnetic, ferromagnetic, and three anti-ferromagnetic. From the coatings perspective, the surface properties of Mn 2 AuN(001) terminations are investigated considering the four possible surface termination models. Remarkably, the magnetism does not get vanished even after cleaving the bulk unit cell into the (001)-surfaces. While evaluating the surface energetics in different chemical potentials, the N-001 terminated surface comes out to be the most stable termination contrasting with carbide MAX phases and is the only termination that exhibits the magnetic characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dramatic effect of electrode type on tunnel junction based molecular spintronic devices

A new class of molecular spintronic devices can be fabricated by chemically bonding magnetic molecular channels to the electrodes of a prefabricated tunnel junction with exposed side edges. Prior experimental studies showed that the cyanide-bridged octametallic molecular cluster, [(pzTp)FeIII(CN)3]4[NiII(L)]4¬[O3SCF3]4 [(pzTp) = tetra(pyrazol-1-yl)borate; L = 1-S(acetyl)tris(pyrazolyl)decane] molecule impact depended on the type of metallic electrodes used in the tunnel junction testbed. Experimental magnetization and transport studies showed a dramatic difference in molecule response on tunnel junctions with different combinations of metallic electrodes. Transport via paramagnetic molecular channels on a tunnel junction involving paramagnetic and ferromagnetic metal electrodes was dramatically different than the suppressed current state observed on tunnel junctions involving two ferromagnetic electrodes. We conducted theoretical studies to understand the experimental data and explore a wide range of electrode materials on tunnel junction-based molecular spintronics devices (TJMSD). Here, we report a Monte Carlo simulation study that focuses on understanding the effect of electrodes on the magnetic and physical properties of TJMSD. A 3D Heisenberg model of cross-junction-shaped TJMSD was used for the simulation study. We studied the effects of ferromagnetic, paramagnetic, and antiferromagnetic electrode materials. This study provides insights for designing and understanding futuristic molecular spintronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reversible magnetism transition at ferroelectric oxide heterointerface

Oxide heterointerface is a platform to create unprecedented two-dimensional electron gas, superconductivity and ferromagnetism, arising from a polar discontinuity at the interface. In particular, the ability to tune these intriguing effects paves a way to elucidate their fundamental physics and to develop novel electronic/magnetic devices. Here, we report for the first time that a ferroelectric polarization screening at SrTiO 3 /PbTiO 3 interface is able to drive an electronic construction of Ti atom, giving rise to room-temperature ferromagnetism. Surprisingly, such ferromagnetism can be switched to antiferromagnetism by applying a magnetic field, which is reversible. A coupling of itinerant electrons with local moments at interfacial Ti 3d orbital was proposed to explain the magnetism. The localization of the itinerant electrons under a magnetic field is responsible for the suppression of magnetism. These findings provide new insights into interfacial magnetism and their control by magnetic field relevant interfacial electrons promising for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanoscale Phase Separation and Large Refrigerant Capacity in Magnetocaloric Material LaFe 11.5 Si 1.5

Here, ferromagnetic transitions, the magnetocaloric effect, and the atomic-scale microstructure in an annealed bulk material of LaFe 11.5 Si 1.5 were investigated using magnetic measurements, Mössbauer spectroscopy, high-resolution X-ray diffraction analysis, and high-resolution transmission electron microscopy. The results provide evidence of the coexistence of two ferromagnetic phases with different Curie temperatures. The phase with a Curie temperature of 216 K corresponds to a Si-rich phase of a NaZn 13 -type structure with a small lattice volume, whereas the phase with a Curie temperature of 185 K corresponds to a Si-poor phase of a NaZn 13 -type structure with a large lattice volume. This phase coexistence is observed on a nanometer scale and it can account for inverse thermal hysteresis of the ferromagnetic transition in the Si-rich phase during warming. Furthermore, the phase coexistence helps the bulk material achieve a refrigeration capacity of 170 J kg -1 due to a combination of the magnetocaloric effect in each phase. It is determined that the magnetocaloric effect in the Si-rich and the Si-poor phase brings about a maximum of the total entropy change of -3.55 and -6.80 and J kg -1 K -1 at respective Curie temperatures, respectively. Fundamentally, the phase coexistence indicates coloring of Si atoms in the lattice of a NaZn 13 -type structure and can be attributed to nanoscale phase separation of a disordered precursor during annealing of the bulk material. The nanoscale phase separation may occur in other magnetocaloric materials, thus allowing for improvement of their refrigeration capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Chemical Bonding Governs Complex Magnetism in MnPt 5 P

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid-state materials. MnPt 5 P, a derivative of the rare-earth-free ferromagnetic MnPt 5 As, was discovered and is presented in this work. Specifically, MnPt 5 P was synthesized, and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt 5 P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt 12 polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt 5 As, the magnetic properties measurements on MnPt 5 P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals is critical for both the structural stability and observed magnetic properties. Semiempirical molecular orbitals calculations on both MnPt 5 P and MnPt 5 As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt 5 P may cause the different magnetic behavior in MnPt 5 P compared to MnPt 5 As. The discovery of MnPt 5 P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling (SOC) effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Evolution of Structure and Magnetism in FeCl 2 and FeCl 3 : From Clusters to Monolayers

In this work, we address one of the most fundamental questions in cluster science─how do the structure and properties evolve from clusters to crystals? Using density functional theory (DFT), we focus our study on the evolution of structure and magnetism in iron-chloride systems, from clusters to monolayers. The choice of this system is motivated by the recent experimental confirmation of one of the author’s earlier theoretical prediction that the FeCl 2 cluster is magnetic with a spin magnetic moment of 4 μ B localized at the Fe site, while its dimer, Fe 2 Cl 4 , is antiferromagnetic. Similarly, FeCl 3 cluster is magnetic with a total spin magnetic moment of 5 μ B , with 4 μ B localized at the Fe site and 1 μ B distributed over the Cl sites. The dimer clusters Fe 2 Cl 4 and Fe 2 Cl 6 have an antiferromagnetic ground state, and upon Li-functionalization, both can be magnetically transformed from antiferromagnetic to ferromagnetic states. In contrast, FeCl 2 and FeCl 3 monolayers exhibit different magnetic ground states in their periodic forms: FeCl 2 is ferromagnetic (FM), but in FeCl 3 , the antiferromagnetic (AFM) and FM states are energetically nearly degenerate. Such a difference arises due to the different chemical coordination of the Fe atoms with the Cl atoms, caused by their different oxidation states, which is +2 in FeCl 2 and +3 in FeCl 3 , respectively. Interestingly, Li-functionalization allows both FeCl 3 and FeCl 2 monolayers to be ferromagnetic. Our study highlights that several, but not all, electronic and magnetic characteristics of isolated clusters are preserved in the extended periodic structures. This systematic investigation of iron-halide clusters is expected to inspire further experimental and theoretical exploration into the magnetism of other transition metal halides.

cluster chemistry↗
DOE OSTI2026

Topological Hall Effect in Antiferromagnetic Co-Doped Fe 3 GaTe 2

Fe 3 GaTe 2 is van der Waals (vdW) ferromagnet with a Curie temperature T C ranging from 350 K to 380 K, followed upon cooling by a ferrimagnetic transition near room temperature. Substituting Fe with Co was previously reported to induce antiferromagnetism (AFM) at a Co fraction dependent Néel temperature TN. In this work, we confirm the overall phase diagram of the Fe 3-x Co x GaTe 2 series as a function of x and temperature via magnetization and electrical transport measurements. For x ≥ 0.6 the Hall effect is observed to mimic the magnetization as the AF ground state is suppressed by the external magnetic field via a metamagnetic transition, thus displaying an anomalous Hall response. At low temperatures, we also observe a pronounced topological Hall signal peaking at μ 0 H = 4 T, or within the metamagnetic transition region of fields. This observation points to the presence of magnetic field-induced chiral spin textures, such as skyrmions upon approaching magnetization saturation. Remarkably, magnetic force microscopy (MFM) reveals the emergence of nearly circular magnetic domains, with diameters on the order of 100–200 nm, within the antiferromagnetic phase. Here, a detailed analysis of the MFM images indicates that the topological Hall effect is closely linked to the field-induced stabilization of magnetic domain structures, likely exhibiting chiral textures. This observation suggests the possible formation of skyrmions already in the AFM phase, i.e., AFM skyrmions, that evolve into ferromagnetic (FM) ones upon increasing the magnetic field. Consequently, Co-doped Fe 3 GaTe 2 might provide a platform to investigate the transformation of skyrmions, initially coupled antiferromagnetically into ferromagnetic skyrmions, and to explore its impact on the topological and skyrmion Hall effects.

anomalous Hall effect↗
DOE OSTI2021

Evidence for anisotropic spin-triplet Andreev reflection at the 2D van der Waals ferromagnet/superconductor interface

Fundamental symmetry breaking and relativistic spin–orbit coupling give rise to fascinating phenomena in quantum materials. Of particular interest are the interfaces between ferromagnets and common s-wave superconductors, where the emergent spin-orbit fields support elusive spin-triplet superconductivity, crucial for superconducting spintronics and topologically-protected Majorana bound states. Here, we report the observation of large magnetoresistances at the interface between a quasi-two-dimensional van der Waals ferromagnet Fe 0.29 TaS 2 and a conventional s-wave superconductor NbN, which provides the possible experimental evidence for the spin-triplet Andreev reflection and induced spin-triplet superconductivity at ferromagnet/superconductor interface arising from Rashba spin-orbit coupling. The temperature, voltage, and interfacial barrier dependences of the magnetoresistance further support the induced spin-triplet superconductivity and spin-triplet Andreev reflection. This discovery, together with the impressive advances in two-dimensional van der Waals ferromagnets, opens an important opportunity to design and probe superconducting interfaces with exotic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

ZrTe2/CrTe2: an epitaxial van der Waals platform for spintronics

Abstract The rapid discovery of two-dimensional (2D) van der Waals (vdW) quantum materials has led to heterostructures that integrate diverse quantum functionalities such as topological phases, magnetism, and superconductivity. In this context, the epitaxial synthesis of vdW heterostructures with well-controlled interfaces is an attractive route towards wafer-scale platforms for systematically exploring fundamental properties and fashioning proof-of-concept devices. Here, we use molecular beam epitaxy to synthesize a vdW heterostructure that interfaces two material systems of contemporary interest: a 2D ferromagnet (1T-CrTe 2 ) and a topological semimetal (ZrTe 2 ). We find that one unit-cell (u.c.) thick 1T-CrTe 2 grown epitaxially on ZrTe 2 is a 2D ferromagnet with a clear anomalous Hall effect. In thicker samples (12 u.c. thick CrTe 2 ), the anomalous Hall effect has characteristics that may arise from real-space Berry curvature. Finally, in ultrathin CrTe 2 (3 u.c. thickness), we demonstrate current-driven magnetization switching in a full vdW topological semimetal/2D ferromagnet heterostructure device.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proximity-magnetized quantum spin Hall insulator: monolayer 1 T’ WTe2/Cr2Ge2Te6

Abstract Van der Waals heterostructures offer great versatility to tailor unique interactions at the atomically flat interfaces between dissimilar layered materials and induce novel physical phenomena. By bringing monolayer 1 T’ WTe 2 , a two-dimensional quantum spin Hall insulator, and few-layer Cr 2 Ge 2 Te 6 , an insulating ferromagnet, into close proximity in an heterostructure, we introduce a ferromagnetic order in the former via the interfacial exchange interaction. The ferromagnetism in WTe 2 manifests in the anomalous Nernst effect, anomalous Hall effect as well as anisotropic magnetoresistance effect. Using local electrodes, we identify separate transport contributions from the metallic edge and insulating bulk. When driven by an AC current, the second harmonic voltage responses closely resemble the anomalous Nernst responses to AC temperature gradient generated by nonlocal heater, which appear as nonreciprocal signals with respect to the induced magnetization orientation. Our results from different electrodes reveal spin-polarized edge states in the magnetized quantum spin Hall insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2023

NaRuO2: Kitaev-Heisenberg exchange in triangular-lattice setting

Abstract Kitaev exchange, a new paradigm in quantum magnetism research, occurs for 90° metal-ligand-metal links, $${t}_{2g}^{5}$$ t 2 g 5 transition ions, and sizable spin-orbit coupling. It is being studied in honeycomb compounds but also on triangular lattices. While for the former it is known by now that the Kitaev intersite couplings are ferromagnetic, for the latter the situation is unclear. Here we pin down the exchange mechanisms and determine the effective coupling constants in the $${t}_{2g}^{5}$$ t 2 g 5 triangular-lattice material NaRuO 2 , recently found to host a quantum spin liquid ground state. We show that, compared to honeycomb compounds, the characteristic triangular-lattice cation surroundings dramatically affect exchange paths and effective coupling parameters, changing the Kitaev interactions to antiferromagnetic. Quantum chemical analysis combined with subsequent effective spin model simulations provide perspective onto the nature of the experimentally observed quantum spin liquid—it seemingly implies fairly large antiferromagnetic second-neighbor isotropic exchange, and the atypical proximity to ferromagnetic order is related to ferromagnetic nearest-neighbor Heisenberg coupling.

36 MATERIALS SCIENCE↗