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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.

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At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Zero-field J-spectroscopy of quadrupolar nuclei

Abstract Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) allows molecular structure elucidation via measurement of electron-mediated spin-spinJ-couplings. This study examines zero-fieldJ-spectra from molecules with quadrupolar nuclei, exemplified by solutions of various isotopologues of ammonium cations. The spectra reveal differences between various isotopologues upon extracting preciseJ-coupling values from pulse-acquire measurements. A primary isotope effect,$$\triangle J=\left({\gamma }_{{}^{14}{{{{{\rm{N}}}}}}}/{\gamma }_{{}^{15}{{{{{\rm{N}}}}}}}\right){J}_{{}^{15}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}-{J}_{{}^{14}{{{{{\rm{N}}}}}}{{{{{\rm{H}}}}}}}\approx -58$$ △ J = γ 14 N / γ 15 N J 15 N H − J 14 N H ≈ − 58 mHz, is deduced by analysis of the proton-nitrogenJ-coupling ratios. This study points toward further experiments with symmetric cations containing quadrupolar nuclei, promising applications in biomedicine, energy storage, and benchmarking quantum chemistry calculations.

Science & Technology - Other Topics↗
DOE OSTI2025

Large asymmetric anomalous Nernst effect in the antiferromagnet SrIr 0.8 Sn 0.2 O 3

A large anomalous Nernst effect is essential for thermoelectric energy-harvesting in the transverse geometry without external magnetic field. It's often connected with anomalous Hall effect, especially when electronic Berry curvature is believed to be the driving force. This approach implicitly assumes the same symmetry for the Nernst and Hall coefficients, which is however not necessarily true. Here we report a large anomalous Nernst effect in antiferromagnetic SrIr 0.8 Sn 0.2 O 3 that defies the antisymmetric constraint on the anomalous Hall effect imposed by the Onsager reciprocal relation. The observed spontaneous Nernst thermopower quickly reaches the sub-μV/K level below the Néel transition around 250 K, which is comparable with many topological antiferromagnetic semimetals and far excels other magnetic oxides. Our analysis indicates that the coexistence of significant symmetric and antisymmetric contributions plays a key role, pointing to the importance of extracting both contributions and a new pathway to enhanced anomalous Nernst effect for transverse thermoelectrics.

Hall effect↗
DOE OSTI2016

A generalized theoretical framework for the description of spin decoupling in solid-state MAS NMR: Offset effect on decoupling performance

We present a generalized theoretical framework that allows the approximate but rapid analysis of residual couplings of arbitrary decoupling sequences in solid-state NMR under magic-angle spinning conditions. It is a generalization of the tri-modal Floquet analysis of TPPM decoupling [Scholz et al., J. Chem. Phys. 130, 114510 (2009)] where three characteristic frequencies are used to describe the pulse sequence. Such an approach can be used to describe arbitrary periodic decoupling sequences that differ only in the magnitude of the Fourier coefficients of the interaction-frame transformation. It allows a ∼100 times faster calculation of second-order residual couplings as a function of pulse sequence parameters than full spin-dynamics simulations. By comparing the theoretical calculations with full numerical simulations, we show the potential of the new approach to examine the performance of decoupling sequences. We exemplify the usefulness of this framework by analyzing the performance of commonly used high-power decoupling sequences and low-power decoupling sequences such as amplitude-modulated XiX (AM-XiX) and its super-cycled variant SC-AM-XiX. In addition, the effect of chemical-shift offset is examined for both high- and low-power decoupling sequences. The results show that the cross-terms between the dipolar couplings are the main contributions to the line broadening when offset is present. We also show that the SC-AM-XIX shows a better offset compensation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A feasible path for the use of ferromagnetic josephson junctions in quantum circuits: The ferro-transmon

We discuss the capabilities of ferromagnetic (F) Josephson junctions (JJs) in a variety of layouts and configurations. The main goal is to demonstrate the potential of these hybrid JJs to disclose new physics and the possibility to integrate them in superconducting classical and quantum electronics for various applications. The feasible path towards the use of ferromagnetic Josephson junctions in quantum circuits starts from experiments demonstrating macroscopic quantum tunneling in NbN/GdN/NbN junctions with ferro-insulator barriers and with triplet components of the supercurrent, supported by a self-consistent electrodynamic characterization as a function of the barrier thickness. This has inspired further studies on tunnel ferromagnetic junctions with a different layout and promoted the first generation of ferromagnetic Al-based JJs, specifically Al/AlO x /Al/Py/Al. This layout takes advantage of the capability to integrate the ferromagnetic layer in the junction without affecting the quality of the superconducting electrodes and of the tunnel barrier. The high quality of the devices paves the way for the possible implementation of Al tunnel-ferromagnetic JJs in superconducting quantum circuits. These achievements have promoted the notion of a novel type of qubit incorporating ferromagnetic JJs. This qubit is based on a transmon design featuring a tunnel JJ in parallel with a ferromagnetic JJ inside a SQUID loop capacitively coupled to a superconducting readout resonator. In conclusion, the effect of an external RF field on the magnetic switching processes of ferromagnetic JJs has been also investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Simultaneous use of solution NMR and X-ray data in REFMAC5 for joint refinement/detection of structural differences

Paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and diamagnetic residual dipolar couplings can now be used in the program REFMAC5 from CCP4 as structural restraints together with X-ray crystallographic data. These NMR restraints can reveal differences between solid state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. The program REFMAC5 from CCP4 was modified to allow the simultaneous use of X-ray crystallographic data and paramagnetic NMR data (pseudocontact shifts and self-orientation residual dipolar couplings) and/or diamagnetic residual dipolar couplings. Incorporation of these long-range NMR restraints in REFMAC5 can reveal differences between solid-state and solution conformations of molecules or, in their absence, can be used together with X-ray crystallographic data for structural refinement. Since NMR and X-ray data are complementary, when a single structure is consistent with both sets of data and still maintains reasonably ‘ideal’ geometries, the reliability of the derived atomic model is expected to increase. The program was tested on five different proteins: the catalytic domain of matrix metalloproteinase 1, GB3, ubiquitin, free calmodulin and calmodulin complexed with a peptide. In some cases the joint refinement produced a single model consistent with both sets of observations, while in other cases it indicated, outside the experimental uncertainty, the presence of different protein conformations in solution and in the solid state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Enhancement of Spin-transfer torque switching via resonant tunneling

We propose the use of resonant tunneling as a route to enhance the spin-transfer torque switching characteristics of magnetic tunnel junctions. The proposed device structure is a resonant tunneling magnetic tunnel junction based on a MgO-semiconductor heterostructure sandwiched between a fixed magnet and a free magnet. Using the non-equilibrium Green's function formalism coupled self consistently with the Landau-Lifshitz-Gilbert-Slonczewski equation, we demonstrate enhanced tunnel magneto-resistance characteristics as well as lower switching voltages in comparison with traditional trilayer devices. Two device designs based on MgO based heterostructures are presented, where the physics of resonant tunneling leads to an enhanced spin transfer torque thereby reducing the critical switching voltage by up to 44%. It is envisioned that the proof-of-concept presented here may lead to practical device designs via rigorous materials and interface studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Voltage Control of Two-Magnon Scattering and Induced Anomalous Magnetoelectric Coupling in Ni–Zn Ferrite

Controlling spin dynamics through modulation of spin interactions in a fast, compact, and energy-efficient way is compelling for its abundant physical phenomena and great application potential in next-generation voltage controllable spintronic devices. In this work, we report electric field manipulation of spin dynamics-the two-magnon scattering (TMS) effect in Ni 0.5 Zn 0.5 Fe 2 O 4 (NZFO)/Pb(Mg 2/3 Nb 1/3 )-PbTiO 3 (PMN-PT) multiferroic heterostructures, which breaks the bottleneck of magnetostatic interaction-based magnetoelectric (ME) coupling in multiferroics. An alternative approach allowing spin-wave damping to be controlled by external electric field accompanied by a significant enhancement of the ME effect has been demonstrated. A two-way modulation of the TMS effect with a large magnetic anisotropy change up to 688 Oe has been obtained, referring to a 24 times ME effect enhancement at the TMS critical angle at room temperature. Furthermore, the anisotropic spin-freezing behaviors of NZFO were first determined via identifying the spatial magnetic anisotropy fluctuations. Finally, a large spin-freezing temperature change of 160 K induced by the external electric field was precisely determined by electron spin resonance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electron cyclotron resonance heating by magnetic filter field in a negative hydrogen ion source

The influence of magnetic filter field on plasma properties in the heating region has been investigated in a planar-type inductively coupled radio-frequency (RF) H{sup −} ion source. Besides filtering high energy electrons near the extraction region, the magnetic filter field is clearly observed to increase the electron temperature in the heating region at low pressure discharge. With increasing the operating pressure, enhancement of electron temperature in the heating region is reduced. The possibility of electron cyclotron resonance (ECR) heating in the heating region due to stray magnetic field generated by a filter magnet located at the extraction region is examined. It is found that ECR heating by RF wave field in the discharge region, where the strength of an axial magnetic field is approximately ∼4.8 G, can effectively heat low energy electrons. Depletion of low energy electrons in the electron energy distribution function measured at the heating region supports the occurrence of ECR heating. The present study suggests that addition of axial magnetic field as small as several G by an external electromagnet or permanent magnets can greatly increase the generation of highly ro-vibrationally excited hydrogen molecules in the heating region, thus improving the performance of H{sup −} ion generation in volume-produced negative hydrogen ion sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Nuclear scissors modes and hidden angular momenta

The coupled dynamics of low-lying modes and various giant resonances are studied with the help of the Wigner Function Moments method generalized to take into account spin degrees of freedom and pair correlations simultaneously. The method is based on Time-Dependent Hartree–Fock–Bogoliubov equations. The model of the harmonic oscillator including spin–orbit potential plus quadrupole–quadrupole and spin–spin interactions is considered. New low-lying spin-dependent modes are analyzed. Special attention is paid to the scissors modes. A new source of nuclear magnetism, connected with counter-rotation of spins up and down around the symmetry axis (hidden angular momenta), is discovered. Its inclusion into the theory allows one to improve substantially the agreement with experimental data in the description of energies and transition probabilities of scissors modes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Crystal structure and conformational flexibility of the unligated FK506-binding protein FKBP12.6

Two crystal forms of unligated FKBP12.6 exhibit multiple conformations in the active site and in the 80s loop, the primary site for known protein-recognition interactions. The previously unreported NMR backbone assignment of FKBP12.6 revealed extensive doubling of amide resonances, which reflects a slow conformational transition centered in the 80s loop. The primary known physiological function of FKBP12.6 involves its role in regulating the RyR2 isoform of ryanodine receptor Ca{sup 2+} channels in cardiac muscle, pancreatic β islets and the central nervous system. With only a single previously reported X-ray structure of FKBP12.6, bound to the immunosuppressant rapamycin, structural inferences for this protein have been drawn from the more extensive studies of the homologous FKBP12. X-ray structures at 1.70 and 1.90 Å resolution from P2{sub 1} and P3{sub 1}21 crystal forms are reported for an unligated cysteine-free variant of FKBP12.6 which exhibit a notable diversity of conformations. In one monomer from the P3{sub 1}21 crystal form, the aromatic ring of Phe59 at the base of the active site is rotated perpendicular to its typical orientation, generating a steric conflict for the immunosuppressant-binding mode. The peptide unit linking Gly89 and Val90 at the tip of the protein-recognition ‘80s loop’ is flipped in the P2{sub 1} crystal form. Unlike the >30 reported FKBP12 structures, the backbone conformation of this loop closely follows that of the first FKBP domain of FKBP51. The NMR resonances for 21 backbone amides of FKBP12.6 are doubled, corresponding to a slow conformational transition centered near the tip of the 80s loop, as recently reported for 31 amides of FKBP12. The comparative absence of doubling for residues along the opposite face of the active-site pocket in FKBP12.6 may in part reflect attenuated structural coupling owing to increased conformational plasticity around the Phe59 ring.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

Dipolar recoupling is an essential part of current solid-state NMR methodology for probing atomic-resolution structure and dynamics in solids and soft matter. Recently described magic-echo amplitude- and phase-modulated cross-polarization heteronuclear recoupling strategy aims at efficient and robust recoupling in the entire range of coupling constants both in rigid and highly dynamic molecules. In the present study, the properties of this recoupling technique are investigated by theoretical analysis, spin-dynamics simulation, and experimentally. The resonance conditions and the efficiency of suppressing the rf field errors are examined and compared to those for other recoupling sequences based on similar principles. The experimental data obtained in a variety of rigid and soft solids illustrate the scope of the method and corroborate the results of analytical and numerical calculations. The technique benefits from the dipolar resolution over a wider range of coupling constants compared to that in other state-of-the-art methods and thus is advantageous in studies of complex solids with a broad range of dynamic processes and molecular mobility degrees.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Creating tuneable microwave media from a two-dimensional lattice of re-entrant posts

The potential capabilities of resonators based on two dimensional arrays of re-entrant posts is demonstrated. Such posts may be regarded as magnetically coupled lumped element microwave harmonic oscillators, arranged in a 2D lattices structure, which is enclosed in a 3D cavity. By arranging these elements in certain 2D patterns, we demonstrate how to achieve certain requirements with respect to field localisation and device spectra. Special attention is paid to symmetries of the lattices, mechanical tuning, design of areas of high localisation of magnetic energy; this in turn creates unique discrete mode spectra. We demonstrate analogies between systems designed on the proposed platform and well known physical phenomena such as polarisation, frustration, and Whispering Gallery Modes. The mechanical tunability of the cavity with multiple posts is analysed, and its consequences to optomechanical applications is calculated. One particular application to quantum memory is demonstrated with a cavity design consisting of separate resonators analogous to discrete Fabry–Pérot resonators. Finally, we propose a generalised approach to a microwave system design based on the concept of Programmable Cavity Arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Preferred Spin Excitations in the Bilayer Iron-Based Superconductor $CaK(Fe_{0.96}Ni_{0.04})_4As_4$ with Spin-Vortex Crystal Order

Spin-orbit coupling (SOC) is a key to understand the magnetically driven superconductivity in iron-based superconductors, where both local and itinerant electrons are present and the orbital angular momentum is not completely quenched. Here, we report a neutron scattering study on the bilayer compound CaK(Fe 0.96 Ni 0.04 ) 4 As 4 with superconductivity coexisting with a noncollinear spin-vortex crystal magnetic order that preserves the tetragonal symmetry of the Fe-Fe plane. In the superconducting state, two spin resonance modes with odd and even L symmetries due to the bilayer coupling are found similar to the undoped compound CaKFe 4 As 4 but at lower energies. Polarization analysis reveals that the odd mode is c-axis polarized, and the low-energy spin anisotropy can persist to the paramagnetic phase at high temperature, which closely resembles other systems with in-plane collinear and c-axis biaxial magnetic orders. Overall, these results provide the missing piece of the puzzle on the SOC effect in iron-pnictide superconductors, and also establish a common picture of c-axis preferred magnetic excitations below T c regardless of the details of magnetic pattern or lattice symmetry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Antiferromagnetic Parametric Resonance Driven by Voltage-Controlled Magnetic Anisotropy

Voltage-controlled magnetic anisotropy (VCMA) is a low-energy alternative to manipulate the ferromagnetic state, which has been recently also considered in antiferromagnets (AFMs). Here, we theoretically demonstrate that VCMA can be used to excite linear and parametric resonant modes in easy-axis AFMs with perpendicular anisotropy, thus opening the way for an efficient electrical control of the Néel vector and for the detection of high-frequency dynamics. Our work leads to two key results: (i) VCMA parametric pumping experiences the so-called “exchange enhancement” of the coupling efficiency and, thus, is 1–2 orders of magnitude more efficient than microwave magnetic fields or spin-orbit torques, and (ii) it also allows for zero-field parametric resonance, which cannot be achieved by other parametric pumping mechanisms in AFMs with an out-of-plane easy axis. Therefore, we demonstrate that VCMA parametric pumping is the most promising method for coherent excitation and manipulation of AFM order in perpendicular easy-axis AFMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Inhomogeneous disorder Dirac Fermions: from heavy fermion superconductors to graphene (Final Report)

This is the final report on the award designed to foster a partnership between Louisiana State University and Los Alamos National Laboratory (LANL) in conducting fundamental research in support of energy needs. The general focus of the research effort was on developing a better understanding of materials with new functionalities. We investigated two distinct and very promising classes of new materials, which serve as a testing ground for many of the novel phenomena in condensed matter physics: the heavy fermion 115 series, where the interplay of strong interactions between the electrons leads to a rich variety of competing phases and anomalous properties, and newly discovered pnictide superconductors. The former focus was planned; the latter emerged during the collaborative effort with LANL. Our objective was to determine the origin, and to establish a functional effective theory description of the phases in these systems, and transitions between them. We report on the main accomplishments under the award that serves to clarify the nature of superconductivity in both families of materials. In particular, we collaborated with experimentalists to predict and analyze the magnetic field and temperature dependence of the bulk thermodynamic and transport properties and to determine the gap shape in CeCoIn₅ and in Ba(Fe 1-x Co x )₂As₂, investigated the Kondo temperature in the presence of spin-orbit coupling in the conduction band, and provided theoretical guidance for local probes such as scanning tunneling spectroscopy of vortex cores and impurity resonances, and magnetic force microscopy of the superconducting states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetoelastic properties of multiferroic hexagonal ErMnO 3

Here, the strength and dynamics of magnetoelastic coupling through the paramagnetic (PM) – antiferromagnetic (AFM) – ferrimagnetic (FIM) transitions in multiferroic hexagonal ErMnO 3 have been investigated by Resonant Ultrasound Spectroscopy. Elastic stiffening by up to 2% below the PM – AFM transition at 80 K arises from biquadratic coupling between strain and the magnetic order parameter with relaxation times longer than ~10 -6 s for the response of spins to changes in strain. In contrast with YMnO 3 , the PM – AFM transition in ErMnO 3 is accompanied by a peak in acoustic loss immediately below the Néel point which is interpreted in terms of strain relaxation accompanying ordering of spins of Er 3+ at 4b sites. Changes in the magnetic ordering scheme at the AFM – FIM transition near 3 K are accompanied by elastic softening of ~0.03 %. During poling of the low temperature ferrimagnetic structure round magnetic hysteresis loops, small changes in elastic stiffness which arise due to the contribution of piezomagnetic and/or piezoelectric moduli are detected. Contributions of piezoelectric moduli to acoustic resonance frequencies also permit changes in the configuration of ferroelectric domains to be detected in response both to cycling through this transition and to application of a magnetic field. A peak in acoustic loss in the vicinity of 250 K is attributed to strain-mediated pinning/freezing of some aspect of the domain microstructure with an activation energy of ~0.25–0.3 eV. A return to the original elastic properties on heating to temperatures above ~250 K is interpreted in terms of backswitching of domains to the configuration they had at the start. These observations confirm the existence of subtle variations in magnetoelastic coupling behaviour relating to both the magnetic order parameters and magnetic domain structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin and orbital excitations through the metal-to-insulator transition in Cd 2 Os 2 O 7 probed with high-resolution resonant inelastic x-ray scattering

Here, high-resolution resonant inelastic x-ray scattering measurements (ΔE=46meV) have been performed on Cd 2 Os 2 O 7 through the metal-to-insulator transition (MIT). A magnetic excitation at 125 meV evolves continuously through the MIT, in agreement with recent Raman-scattering results, and provides further confirmation for an all-in all-out magnetic ground state. Asymmetry of this feature is likely a result of coupling between the electronic and the magnetic degrees of freedom. We also observe a broad continuum of interband excitations centered at 0.3 eV energy loss. This is indicative of significant hybridization between Os 5d and O 2p states and the concurrent itinerant nature of the system. In turn, this suggests a possible breakdown of the free-ion model for Cd 2 Os 2 O 7 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗