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DOE OSTI2017

Exchange interactions and the state of iron atoms in Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ}

On the basis of the results of magnetic susceptibility and ESR studies of the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions iron atoms in the solid solutions of cubic modification of bismuth niobate were found to exist as Fe(III) monomers and exchange bound Fe(III)-O-Fe(III) dimers with antiferro- and ferromagnetic type of superexchange. The exchange parameters and the distribution of monomers and dimers in the solid solutions were calculated as a function of paramagnetic atom content. - Graphical abstract: The study of the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions showed that the introduction of iron atoms into the structure of Bi{sub 3}NbO{sub 7} stabilizes the cubic structure of bismuth niobate making the phase transition tetragonal ↔ cubic structure irreversible. In the Bi{sub 3}Nb{sub 1−x}Fe{sub x}O{sub 7−δ} solid solutions we observe the formation of dimers with antiferro- and ferromagnetic exchange. Such clusters are partially retained even at the infinite dilution of the solid solution, which testifies for their rigidity. A sufficiently high parameter of ferromagnetic exchange in a dimer (+53 cm{sup −1}) seems to result from iron atoms being located in the vicinity of oxygen vacancy. - Highlights: • The reversible transition cubic – tetragonal modifications in Bi{sub 3}NbO{sub 7} becomes irreversible. • Only cubic modification of Bi{sub 3}Nb{sub 1-x}Fe{sub x}O{sub 7-δ} is stable due to clusters of Fe atoms. • These clusters are sufficiently strong and retained even at the infinite dilution. • The calculations of magnetic susceptibility give the distribution of the clusters and single atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

The exchange interactions and the state of manganese atoms in the solid solutions in Bi{sub 3}NbO{sub 7} of cubic and tetragonal modifications

The comparative analysis of magnetic behavior of manganese-containing solid solutions Bi{sub 3}Nb{sub 1−x}Mn{sub x}O{sub 7−δ} (x=0.01−0.10) of cubic and tetragonal modifications was performed. Based on the results of magnetic susceptibility studies paramagnetic manganese atoms in solid solutions of cubic and tetragonal modifications were found to be in the form of Mn(III), Mn(IV) monomers and exchange-coupled dimers of Mn(III)–O–Mn(III), Mn(IV)–O–Mn(IV), Mn(III)–O–Mn(IV). The exchange parameters and the distribution of monomers and dimers in solid solutions as a function of the content of paramagnetic atoms were calculated. - Graphical abstract: Structural transition of cubic to tetragonal Bi{sub 3}NbO{sub 7−δ}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Magnetic Properties of a Nano-graphene Monolayer with Higher-Order Exchange Interaction Coupling

Using the Monte Carlo simulation, we have studied the phase diagrams and the hysteresis behaviors of a single layer Ising nanographene with next-nearest neighbors coupling J{sub 2} and four-spin interaction J{sub 4} in the presence of a crystal field D and applied magnetic field h. It can emphasize that, for appropriate system parameters, the nanographene can exhibit a new phenomenon manifested in the emergence of an antiferromagnetic phase sandwiched between two ferromagnetic ones. Concerning the hysteresis behavior, the system can present a multiple hysteresis loops.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Optical magnons with dominant bond-directional exchange interactions in the honeycomb lattice iridate α — Li 2 IrO 3

We have used resonant inelastic x-ray scattering to reveal optical magnons in a honeycomb lattice iridate α - Li 2 IrO 3 . The spectrum in the energy region 20–25 meV exhibits momentum dependence, of which energy is highest at the location of the magnetic Bragg peak, ( h , k ) = ( ± 0.32 , 0 ) , and lowered toward ( 0 , 0 ) and ( ± 1 , 0 ) . We compare our data with a linear spin-wave theory based on a generic nearest-neighbor spin model. We find that a dominant bond-directional Kitaev interaction of order 20 meV is required to explain the energy scale observed in our study. The observed excitations are understood as stemming from optical magnon modes whose intensity is modulated by a structure factor, resulting in the apparent momentum dependence. We also observed diffuse magnetic scattering arising from the short-range magnetic correlation well above T N . In contrast to Na 2 IrO 3 , this diffuse scattering lacks the C 3 rotational symmetry of the honeycomb lattice, suggesting that the bond anisotropy is far from negligible in α - Li 2 IrO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

A Quantum Mechanical Treatment of Electron Broadening in Strong Magnetic Fields. II. Large Enhancements due to Exchange Interactions

We present a quantum treatment of atom–electron collisions in magnetic fields, demonstrating the significant importance of including the effect of exchange that arises from two interacting electrons. We find strange behaviors that are not encountered in collisions without a magnetic field. In high magnetic fields, exchange can lead to orders of magnitude enhancements of collision cross sections. Additionally, the elastic collision cross sections that involve the ground state become comparable to those involving excited states, and states with large orbits have the largest contribution to the collisions. We anticipate significant changes to spectral line broadening in neutron star surfaces and atmospheres.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Magnetic exchange interaction in gadolinium(III) complex having aliphatic nitroxide radical TEMPO

We synthesized a new compound, [Gd(hfac){sub 3}(MeOH)(TEMPO)] (TEMPO = 2,2,6,6-tetramethylpiperidin-1-oxyl; Hhfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dione) with the metal/radical ratio of 1/1. This compound has an advantage in the magnetic analysis, because the exchange coupling system is described with a unique coupling parameter J, when compared to the structure and magnetic properties of the previous TEMPO and related complexes. The X-ray crystal structure analysis of [Gd(hfac){sub 3}(MeOH)(TEMPO)] revealed the N-O and Gd-O(N) bond lengths are 1.299(9) and 2.307(5) Å, respectively, and the Gd-O-N angle is 149.4(5)°. The magnetic study clarified the Gd{sup 3+}-radical antiferromagnetic interaction of 2J/k{sub B} = −3.5(1) K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Measurement of Piplus - Argon Absorption and Charge Exchange Interactions Using Protodune-sp

ProtoDUNE-SP is a prototype detector for the upcoming Deep Underground Neutrino Experiment (DUNE). It is a Liquid Argon Time Projection Chamber (LArTPC) with a similar configuration to DUNE's detector, and is designed to provide a test-bed for the future experiment. In addition to serving as a prototype, its 0.3 - 7 GeV/ c charged particle beam line provided the ability to perform physics measurements of pions, protons, kaons, muons, and electrons. Importantly, the LArTPC allowed for the measurement of hadronic interactions on argon nuclei.Pions are often present in the final state of neutrino interactions in the energy range of DUNE's neutrino beam. These particles can undergo various types of interactions with argon nuclei in the detector, and this can interfere with the characterization of neutrino interactions in DUNE's far detector. The rate of these so-called secondary interactionswill be accounted for using Monte Carlo simulation of neutrino interactions. Measurements of secondary interaction rates provide necessary data which can be used to estimate and propagate uncertainties or provide tunes of the secondary interaction model used within DUNE's experimental simulation.This analysis provides a simultaneous measurement of the piplus - Ar absorption and charge exchange cross sections using 1 GeV/ c piplus data taken by ProtoDUNE-SP during its initial run period in Fall 2018. This is one of the first hadronic interaction measurements provided by ProtoDUNE-SP. It is also the first piplus - Ar absorption measurement in 20 years and the first ever piplus - Ar charge exchange measurement.Read

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Highly enantioselective synthesis controlled by spin-exchange interaction

We present a strategy to achieve absolute asymmetric catalysis that is effectively controlled by an external magnetic field via a spin-exchange reaction leveraging the chirality-induced spin selectivity effect. Using an external magnetic field to achieve asymmetric synthesis has long been desired. Here, we demonstrate 90% enantiomeric excess (ee) in [3 + 2] cycloadditions and 89% ee in aldol reactions, where the handedness of the product is determined by the ~±150 mT external magnetic polarization of a ferromagnet (FM). Our approach uses an enantioselective crystallization of racemic catalysts on a FM surface, using a small-scale crystallization vial connected to a bulk racemic solution. Racemic catalysts controllably crystallize into their respective enantiopure forms and are directly used in asymmetric reactions. Thus, we demonstrate that an external magnetic field can serve as a versatile symmetry-breaking tool to achieve highly enantioselective organic synthesis eliminating the need of any enantioenriched reagents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Potential and spin-exchange interaction between Anderson impurities in graphene

The effective interaction between resonant magnetic Anderson impurities in graphene, mediated by conduction electrons, is studied as a function of the strength of the on-site energy level of the impurities and the amplitude of coupling to conduction electrons. Here, the sign and character of the interaction depend on whether the impurities reside on the same or opposite sublattices. For the same (opposite) sublattice, the potential interaction is attractive (repulsive) in the weak coupling limit with 1/R 3 dependence on the distance; the interaction reverses sign and becomes repulsive (attractive) in the strong coupling limit and displays 1/R behavior. The spin-exchange coupling is ferromagnetic (antiferromagnetic) at both large and small distances, but reverses sign and becomes antiferromagnetic (ferromagnetic) for intermediate distances. For opposite sublattices, the effective spin-exchange coupling is resonantly enhanced at distances where the energy levels cross the Dirac points.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene

This study examines the magnetic interactions between spatially variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce a Ruderman-Kittel-Kasuya-Yosida-like super-exchange coupling. It is hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Spin dynamics and exchange interaction in orthoferrite TbFeO 3 with non-Kramers rare-earth ion

The low-temperature spin dynamics of the orthorhombic TbFeO 3 perovskite has been studied. It has been found that the inelastic neutron scattering (INS) spectrum of the investigated compound contains two modes corresponding to different sublattices. It is shown that the iron subsystem orders antiferromagnetically at T N =632 K and exhibits the high-energy magnon dispersion. The magnetic dynamics of this subsystem has been described within the linear spin wave theory and the in-plane and out-of-plane exchange anisotropy has been demonstrated. The approach proposed previously to describe the magnon dispersion in the TmFeO 3 compound has been used. Three levels of the nondispersive crystal electric field corresponding to Tb 3+ ions have been found in the energy region below 40 meV at about 17, 26, and 35 meV. The behavior of the magnetic correlation length of the terbium subsystem has been determined by studying the diffuse scattering at different temperatures. The evolution of this subsystem has been numerically described within the point charge model. In conclusion, it is shown that the numerical data agree satisfactorily with the experiment and with the general concept of the single-ion approximation applied to the rare-earth subsystem of orthorhombic perovskites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Valence, exchange interaction, and location of Mn ions in polycrystalline M n x G a 1 - x N ( x ≤ 0.04 )

In this paper, we present an experimental study for polycrystalline samples of the diluted magnetic semiconductor $\mathrm{M}{\mathrm{n}}_{x}\mathrm{G}{\mathrm{a}}_{1{-}x}\mathrm{N}(x{\le}0.04)$ in order to address some of the existing controversial issues. X-ray and neutron diffraction, x-ray absorption near-edge structure, and electron paramagnetic resonance experiments were used to characterize the structural, electronic, and magnetic properties of the samples, and inelastic neutron scattering was employed to determine the magnetic excitations associated with Mn monomers and dimers. Our main conclusions are as follows: (i) The valence of the Mn ions is $2+$. (ii) The $\mathrm{M}{\mathrm{n}}^{2+}$ ions experience a substantial single-ion axial anisotropy with parameter D = 0.027(3) meV. (iii) Nearest-neighbor $\mathrm{M}{\mathrm{n}}^{2+}$ ions are coupled antiferromagnetically. Finally, the exchange parameter $J={-}0.140(7)\mathrm{meV}$ is independent of the Mn content $x$; i.e., there is no evidence for hole-induced modifications of $J$ towards a potentially high Curie temperature postulated in the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Magnetic Structure and Exchange Interactions in Quasi-One-Dimensional MnCl 2 (urea) 2

MnCl 2 (urea) 2 is a new linear chain coordination polymer that exhibits slightly counter-rotated Mn 2 Cl 2 rhomboids along the chain-axis. The material crystallizes in the noncentrosymmetric orthorhombic space group Iba2, with each Mn(II) ion equatorially surrounded by four Cl – that lead to bibridged ribbons. Additionally, urea ligands coordinate via O atoms in the axial positions. Hydrogen bonds of the Cl···H–N and O···H–N type link the chains into a quasi-3D network. Magnetic susceptibility data reveal a broad maximum at 9 K that is consistent with short-range magnetic order. Pulsed-field magnetization measurements conducted at 0.6 K show that a fully polarized magnetic state is achieved at B sat = 19.6 T with another field-induced phase transition occurring at 2.8 T. Zero-field neutron diffraction studies made on a powdered sample of MnCl 2 (urea) 2 reveal that long-range magnetic order occurs below T N = 3.2(1) K. Additional Bragg peaks due to antiferromagnetic (AFM) ordering can be indexed according to the Ib'a2' magnetic space group and propagation vector τ = [0, 0, 0]. Rietveld profile analysis of these data revealed a Néel-type collinear ordering of Mn(II) ions with an ordered magnetic moment of 4.06(6) μ B (5 μ B is expected for isotropic S = 5/2) oriented along the b-axis, i.e., perpendicular to the chain-axis that runs along the c-direction. Owing to the potential for spatial exchange anisotropy and the pitfalls in modeling bulk magnetic data, we analyzed inelastic neutron scattering data to retrieve the exchange constants: J c = 2.22 K (intrachain), J a = -0.10 K (interchain), and D = -0.14 K with J > 0 assigned to AFM coupling. Lastly, this J configuration is most unusual and contrasts the more commonly observed AFM interchain coupling of 1D chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016