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At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigating magnetic van der Waals materials using data-driven approaches

In this work, we investigate magnetic monolayers of the form A i A ii B 4 X 8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi 2 Te 4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. Finally, this study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fractionalized excitations probed by ultrasound

In this work, we study magnetoelastic interactions by means of ultrasound experiments in 𝛼−RuCl 3 —a prototypical material for the Kitaev spin model on the honeycomb lattice, with a possible spin-liquid state featuring Majorana fermions and ℤ 2 -flux excitations. We present results of the temperature and in-plane magnetic-field dependence of the sound velocity and sound attenuation for several longitudinal and transverse phonon modes propagating along high-symmetry crystallographic directions. A comprehensive data analysis above the magnetically ordered state provides strong evidence of phonon scattering by Majorana fermions. This scattering depends sensitively on the value of the phonon velocities relative to the characteristic velocity of the low-energy fermionic excitations describing the spin dynamics of the underlying Kitaev magnet. Moreover, our data displays a distinct reduction of anisotropy of the sound attenuation, consistent with the presence of thermally excited ℤ 2 visons. Here, we demonstrate the potential of phonon dynamics as a promising probe for uncovering fractionalized excitations in 𝛼−RuCl 3 and provide new insights into the 𝐻−𝑇 phase diagram of this material.

Kitaev magnet↗
DOE OSTI2022

Ferroelectric incommensurate spin crystals

Ferroics, especially ferromagnets, can form complextopological spin structures such as vortices and skyrmions when subjected to particular electrical and mechanical boundary conditions. Simple vortex-like, electric-dipole-based topological structures have been observed in dedicated ferroelectric systems, especially ferroelectric-insulator superlattices such as PbTiO 3 /SrTiO 3 , which was later shown to be a model system owing to its high depolarizing field. To date, the electric dipole equivalent of ordered magnetic spin lattices driven by the Dzyaloshinskii-Moriya interaction (DMi) has not been experimentally observed. Here we examine a domain structure in a single PbTiO 3 epitaxial layer sandwiched between SrRuO 3 electrodes. In this work, we observe periodic clockwise and anticlockwise ferroelectric vortices that are modulated by a second ordering along their toroidal core. The resulting topology, supported by calculations, is a labyrinth-like pattern with two orthogonal periodic modulations that form an incommensurate polar crystal that provides a ferroelectric analogue to the recently discovered incommensurate spin crystals in ferromagnetic materials. These findings further blur the border between emergent ferromagnetic and ferroelectrictopologies, clearing the way for experimental realization of further electric counterparts of magnetic DMi-driven phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Light-induced ferromagnetism in moiré superlattices

Many-body interactions between carriers lie at the heart of correlated physics. The ability to tune such interactions would allow the possibility to access and control complex electronic phase diagrams. Recently, two-dimensional moiré superlattices have emerged as a promising platform for quantum engineering such phenomena. The power of the moiré system lies in the high tunability of its physical parameters by adjusting the layer twist angle, electrical field, moiré carrier filling and interlayer coupling. In this work, we report that optical excitation can highly tune the spin–spin interactions between moiré-trapped carriers, resulting in ferromagnetic order in WS 2 /WSe 2 moiré superlattices. Near the filling factor of v = 1/3 (that is, one hole per three moiré unit cells), as the excitation power at the exciton resonance increases, a well-developed hysteresis loop emerges in the reflective magnetic circular dichroism signal as a function of magnetic field, a hallmark of ferromagnetism. The hysteresis loop persists down to charge neutrality, and its shape evolves as the moiré superlattice is gradually filled, indicating changes of magnetic ground state properties. The observed phenomenon points to a mechanism in which itinerant photoexcited excitons mediate exchange coupling between moiré-trapped holes. This exciton-mediated interaction can be of longer range than direct coupling between moiré-trapped holes, and thus magnetic order arises even in the dilute hole regime. This discovery adds a dynamic tuning knob to the rich many-body Hamiltonian of moiré quantum matter.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Phonon spectrum of $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$ as evidence of coupling of the lattice with electronic and magnetic degrees of freedom

Magnetic materials with pyrochlore crystal structure form exotic magnetic states due to the high lattice frustration. Here in this work we follow the effects of coupling of the lattice and electronic and magnetic degrees of freedom in two praseodymium-based pyrochlores $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$. In either of these materials, the presence of magnetic interactions does not lead to magnetically ordered low temperature states; however, their electronic properties are different. A comparison of Raman phonon spectra of $\mathrm{Pr_2Zr_2O_7}$ and $\mathrm{Pr_2Ir_2O_7}$ allows us to identify magnetoelastic coupling in $\mathrm{Pr_2Zr_2O_7}$ that elucidates its magnetic properties at intermediate temperatures and allows us to characterize phonon-electron scattering in the semimetallic $\mathrm{Pr_2Ir_2O_7}$. We also show that the effects of random disorder on the Raman phonon spectra is small.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Double-domed temperature-pressure phase diagram of CePd 3 S 4

CePd 3 S 4 exhibits interplay between ferromagnetism (FM), quadrupolar order, and the Kondo effect at low temperatures with a FM transition temperature that is much higher than the value expected from the de Gennes scaling of the heavier RPd 3 S 4 compounds. In this work, we investigated the electrical transport and magnetic properties of CePd 3 S 4 under pressure up through 12 GPa so as to better understand the interplay between electronic and magnetic phases in this material. Our findings show that the low pressure FM state is suddenly replaced by a new magnetically ordered phase that is most likely antiferromagnetic that spans from ~ 7 GPa to ~ 11 GPa. Whereas this could be described as an example of avoided quantum criticality, given that clear changes in resistance and Hall data are detected near 6.3 GPa for all temperatures below 300 K, it is also possible that the change in ground state is a response to a pressure induced change in structure. Furthermore, the lack of any discernible change in the pressure dependence of the room temperature unit cell parameter/volume across this whole pressure range suggests that this change in structure is either more subtle than could be detected by our measurements (i.e. development of weak, new wave vector) or the transition is electronic (such as a Lifshitz transition).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Entropy-driven order in an array of nanomagnets

Long-range ordering is typically associated with a decrease in entropy. Yet, it can also be driven by increasing entropy in certain special cases. Here we demonstrate that artificial spin-ice arrays of single-domain nanomagnets can be designed to produce such entropy-driven order. We focus on the tetris artificial spin-ice structure, a highly frustrated array geometry with a zero-point Pauling entropy, which is formed by selectively creating regular vacancies on the canonical square ice lattice. We probe thermally active tetris artificial spin ice both experimentally and through simulations, measuring the magnetic moments of the individual nanomagnets. Furthermore, we find two-dimensional magnetic ordering in one subset of these moments, which we demonstrate to be induced by disorder (that is, increased entropy) in another subset of the moments. In contrast with other entropy-driven systems, the discrete degrees of freedom in tetris artificial spin ice are binary and are both designable and directly observable at the microscale, and the entropy of the system is precisely calculable in simulations. This example, in which the system’s interactions and ground-state entropy are well defined, expands the experimental landscape for the study of entropy-driven ordering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anomalous symmetry breaking in the Weyl semimetal CeAlGe

CeAlGe, a proposed type-II Weyl semimetal, orders antiferromagnetically below 5 K. At 2 K, spin-flop and spin-flip transitions to less than 1 μ B /Ce are observed in the M ⁡(H) data below 30 kOe, H∥a and b, and 4.3 kOe, H∥ $\langle$110$\rangle$, respectively, indicating a fourfold symmetry of the M ⁡(H) data along the principal directions in the tetragonal ab plane with $\langle$110$\rangle$ set of easy directions. However, anomalously robust and complex twofold symmetry is observed in the angular dependence of resistivity and magnetic torque data in the magnetically ordered state once the field is swept in the ab plane. This twofold symmetry is independent of temperature and field hystereses and suggests a magnetic phase transition that separates two different magnetic structures in the ab plane. Further, the boundary of this magnetic phase transition and possibly the type of low-field magnetic structure can be tuned by an Al deficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Direct Visualization of Magnetic Correlations in Frustrated Spinel ZnFe 2 O 4

Magnetic materials with the spinel structure (A 2+ B 3+ 2 O 4 ) form the core of numerous magnetic devices, and ZnFe 2 O 4 constitutes a peculiar example where the nature of the magnetism is still unresolved. Susceptibility measurements revealed a cusp around T c = 13 K resembling an antiferromagnetic transition, despite the positive Curie–Weiss temperature determined to be Θ CW = 102.8(1) K. Bifurcation of field-cooled and zero-field-cooled data below T c in conjunction with a frequency dependence of the peak position and a non-zero imaginary component below T c shows it is in fact associated with a spin-glass transition. Highly structured magnetic diffuse neutron scattering from single crystals develops between 50 K and 25 K revealing the presence of magnetic disorder which is correlated in nature. Here, the 3D-mΔPDF method is used to visualize the local magnetic ordering preferences, and ferromagnetic nearest-neighbor and antiferromagnetic third nearest-neighbor correlations are shown to be dominant. Their temperature dependence is extraordinary with some flipping in sign and a strongly varying correlation length. The correlations can be explained by orbital interaction mechanisms for the magnetic pathways and a preferred spin cluster. This study demonstrates the power of the 3D-mΔPDF method in visualizing complex quantum phenomena thereby providing a way to obtain an atomic-scale understanding of magnetic frustration.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Emergence of ferrimagnetism in Li-intercalated NiPS 3

AbstractIntercalation has become a powerful approach to tune the intrinsic properties and introduce novel phenomena in layered materials. Intercalating van der Waals (vdW) magnetic materials is a promising route to engineer the low-dimensional magnetism. Recently, metal thiophosphates, MPX 3 , has been widely studied because their magnetic orders are highly tunable and persist down to the two-dimensional limit. In this work, we used electrochemical technique to intercalate Li into NiPS 3 single crystals and found the emergence of ferrimagnetism at low temperature in Li-intercalated NiPS 3 . Such tuning of magnetic properties highlights the effectiveness of intercalation, providing a novel strategy to manipulate the magnetism in vdW magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Anisotropic magnetic and transport properties of orthorhombic o-Pr 2 Co 3 Ge 5

Abstract The crystal structure, electron energy-loss spectroscopy (EELS), heat capacity, and anisotropic magnetic and resistivity measurements are reported for Sn flux grown single crystals of orthorhombic Pr 2 Co 3 Ge 5 (U 2 Co 3 Si 5 -type, Ibam ). Our findings show that o -Pr 2 Co 3 Ge 5 hosts nearly trivalent Pr ions, as evidenced by EELS and fits to temperature dependent magnetic susceptibility measurements. Complex magnetic ordering with a partially spin-polarized state emerges near T sp = 32 K, with a spin reconfiguration transition near T M = 15 K. Heat capacity measurements show that the phase transitions appear as broad peaks in the vicinity of T sp and T M . The magnetic entropy further reveals that crystal electric field splitting lifts the Hund’s rule degeneracy at low temperatures. Taken together, these measurements show that Pr 2 Co 3 Ge 5 is an environment for complex f state magnetism with potential strongly correlated electron states.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum liquid from strange frustration in the trimer magnet Ba4Ir3O10

Abstract Quantum spin systems such as magnetic insulators usually show magnetic order, but such classical states can give way to quantum liquids with exotic entanglement through two known mechanisms of frustration: geometric frustration in lattices with triangle motifs, and spin-orbit-coupling frustration in the exactly solvable quantum liquid of Kitaev’s honeycomb lattice. Here we present the experimental observation of a new kind of frustrated quantum liquid arising in an unlikely place: the magnetic insulator Ba 4 Ir 3 O 10 where Ir 3 O 12 trimers form an unfrustrated square lattice. The crystal structure shows no apparent spin chains. Experimentally we find a quantum liquid state persisting down to 0.2 K that is stabilized by strong antiferromagnetic interaction with Curie–Weiss temperature ranging from −766 to −169 K due to magnetic anisotropy. The anisotropy-averaged frustration parameter is 2000, seldom seen in iridates. Heat capacity and thermal conductivity are both linear at low temperatures, a familiar feature in metals but here in an insulator pointing to an exotic quantum liquid state; a mere 2% Sr substitution for Ba produces long-range order at 130 K and destroys the linear-T features. Although the Ir 4+ (5d 5 ) ions in Ba 4 Ir 3 O 10 appear to form Ir 3 O 12 trimers of face-sharing IrO 6 octahedra, we propose that intra-trimer exchange is reduced and the lattice recombines into an array of coupled 1D chains with additional spins. An extreme limit of decoupled 1D chains can explain most but not all of the striking experimental observations, indicating that the inter-chain coupling plays an important role in the frustration mechanism leading to this quantum liquid.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A hard permanent magnet through molecular design

Permanent magnets constructed from metal ions and organic linkers using molecular design principles could bring transformative advances in areas such as energy conversion, transportation, and information storage. This comment highlights the recent discovery of a metal-organic magnet ordering at 242 °C, and discusses future research directions and possible applications involving such materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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 OSTI2020

Charge disproportionation in the spin-liquid candidate κ – ( ET ) 2 Cu 2 ( CN ) 3 at 6 K revealed by Cu 63 NQR measurements

The spin-liquid candidate κ – ( ET ) 2 Cu 2 ( CN ) 3 [ET: bis(ethylenedithio)tetrathiafulvalene] does not exhibit magnetic ordering down to a very low temperature, but shows a mysterious anomaly at 6 K. The origin of the so-called 6-K anomaly is still under debate. We carried out nuclear quadrupole resonance (NQR) measurements on the copper sites of the insulating layers, which are sensitive to the charge dynamics unlike conventional spin- 1 / 2 nuclear magnetic resonance (NMR). The main finding of this Rapid Communication is that the observation of a sharp peak behavior in the nuclear spin-lattice relaxation rate T 1 – 1 of Cu 63 NQR at 6 K while T 1 – 1 of both C 13 and H 1 NMR show no clear anomaly. This behavior can be understood as a second-order phase transition related to charge disproportionation in the ET layers.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Proximity Spin–Orbit Torque on a Two-Dimensional Magnet within van der Waals Heterostructure: Current-Driven Antiferromagnet-to-Ferromagnet Reversible Nonequilibrium Phase Transition in Bilayer CrI 3

The recently discovered two-dimensional magnetic insulator CrI 3 is an intriguing case for basic research and spintronic applications since it is a ferromagnet in the bulk but an antiferromagnet in bilayer form, with its magnetic ordering amenable to external manipulations. Using the first-principles quantum transport approach, we predict that injecting unpolarized charge current parallel to the interface of the bilayer-CrI 3 /monolayer-TaSe 2 van der Waals (vdW) heterostructure will induce spin–orbit torque and thereby drive the dynamics of magnetization on the first monolayer of CrI 3 in direct contact with TaSe 2 . By combining the calculated complex angular dependence of spin–orbit torque with the Landau-Lifshitz-Gilbert equation for classical dynamics of magnetization, we demonstrate that current pulses can switch the direction of magnetization on the first monolayer to become parallel to that of the second monolayer, thereby converting CrI 3 from antiferromagnet to ferromagnet while not requiring any external magnetic field. We explain the mechanism of this reversible current-driven nonequilibrium phase transition by showing that first monolayer of CrI 3 carries current due to evanescent wave functions injected by metallic transition metal dichalcogenide TaSe 2 , while concurrently acquiring strong spin–orbit coupling via such a proximity effect, whereas the second monolayer of CrI 3 remains insulating. Furthermore, the transition can be detected by passing vertical read current through the vdW heterostructure, encapsulated by a bilayer of hexagonal boron nitride and sandwiched between graphite electrodes, where we find a tunneling magnetoresistance of ≃240%.

2D magnetic materials↗
DOE OSTI2023

Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗