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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Low-frequency resonance increase in the resistance of a microcontact between ferromagnetic and nonmagnetic metals

The magnetic dynamics of a mesoscopic three-dimensional magnet has been studied by measuring the resistance of a nanodimensional (point) microcontact between paramagnetic and ferromagnetic metals. The resistance was measured by a modulation technique under conditions where a significant role was played by dipole-dipole interaction, magnetic field, and dissipation. It was found that the resistance of the microcontact exhibits resonance growth at low frequencies ({approx}10{sup 3} s{sup -1}). The properties of resonances are described by a model of microcontact gyromagnetic oscillations (MCGMOs) based on mutual transformation of spin and mechanical angular momentum. Experimental techniques, basic properties, and the MCGMO model are described. The passage of an electric current through the interface between paramagnetic and ferromagnetic metals leads to nonequilibrium magnetization localized at the interface. A high current density in the microcontact determines the strong excitation of magnetization (high density of magnons) at which the interaction between magnons becomes significant. In a uniaxial magnet, the attraction of magnons leads to the formation of a spatially localized configuration of gapless long-wavelength magnons (magnetic soliton). At a given excitation of magnetization, the vector structure of a magnetic soliton possesses a minimum free energy (configuration energy minimum). The configuration energy minimum of a magnetic soliton is responsible for the radical increase in the soliton spin relaxation time, which determines the fundamental possibility of exciting stationary low-frequency MCGMOs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Secondary particle emission from a ferromagnetic binary compound

Secondary ion emission from an ion-bombarded binary compound in the ferro- and paramagnetic states has been studied using experimental methods and molecular dynamics simulations. The experiments were performed with a widely used NiPd binary compound, which was bombarded by obliquely incident 10-keV Ar ions. It is established that the intensity of Ni{sup +} and Pd{sup +} ion emission from a polycrystalline NiPd sample decreases significantly when it passes from the ferromagnetic to paramagnetic state. This effect is explained by a change in the surface binding energy and density of surface states at the Fermi level and by a cumulative process related to sputtering. The energies and directions of emission of secondary particles from poly- and single-crystalline NiPd samples in the ferromagnetic state have been jointly studied. It is established that the maximum of the polar angular distribution of secondary particles deviates toward the normal to the irradiated surface with a decrease in their energy. A difference in the azimuthal distribution of emitted Ni and Pd particles has been observed during the bombardment of a (001)NiPd crystal face and explained by specific features of correlated collisions. The best agreement of experimental data with the results of molecular dynamics simulations is obtained if the calculations are performed with allowance for an experimentally established modified composition of the three uppermost surface layers [39].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Disorder and pseudogap in strongly correlated systems: Phase diagram in the DMFT + {Sigma} approach

The influence of disorder and pseudogap fluctuations on the Mott insulator-metal transition in strongly correlated systems has been studied in the framework of the generalized dynamic mean field theory (DMFT + {Sigma} approach). Using the results of investigations of the density of states (DOS) and optical conductivity, a phase diagram (disorder-Hubbard interaction-temperature) is constructed for the paramagnetic Anderson-Hubbard model, which allows both the effects of strong electron correlations and the influence of strong disorder to be considered. Strong correlations are described using the DMFT, while a strong disorder is described using a generalized self-consistent theory of localization. The DOS and optical conductivity of the paramagnetic Hubbard model have been studied in a pseudogap state caused by antiferromagnetic spin (or charge) short-range order fluctuations with a finite correlation length, which have been modeled by a static Gaussian random field. The effect of a pseudogap on the Mott insulator-metal transition has been studied. It is established that, in both cases, the static Gaussian random field (related to the disorder or pseudogap fluctuations) leads to suppression of the Mott transition, broadening of the coexistence region of the insulator and metal phases, and an increase in the critical temperature at which the coexistence region disappears.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Temperature dependence of the electronic structure of La{sub 2}CuO{sub 4} in the multielectron LDA+GTB approach

The band structure of La{sub 2}CuO{sub 4} in antiferromagnetic and paramagnetic phases is calculated at finite temperatures by the multielectron LDA+GTB method. The temperature dependence of the band spectrum and the spectral weight of Hubbard fermions is caused by a change in the occupation numbers of local multielectron spin-split terms in the antiferromagnetic phase. A decrease in the magnetization of the sublattice with temperature gives rise to new bands near the bottom of the conduction band and the top of the valence band. It is shown that the band gap decreases with increasing temperature, but La{sub 2}CuO{sub 4} remains an insulator in the paramagnetic phase as well. These results are consistent with measurements of the red shift of the absorption edge in La{sub 2}CuO{sub 4} with increasing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Schottky Anomalies in the Low-Temperature Specific Heat of YBa{sub 2}Cu{sub 3}O{sub y} HTSC

The evolution of the Schottky anomalies in the temperature dependence of the specific heat (in the temperature range T = 2–10 K and the magnetic field range H = 0–9 T) of polycrystalline YBa{sub 2}Cu{sub 3}O{sub y} HTSCs is studied when the oxygen content in coarse-crystalline samples changes and when the degree of structural disordering in optimally doped fine-crystalline samples of the same compound changes. The number of paramagnetic centers with uncompensated spin moments, which generate the Schottky anomalies, and the splitting of the lower energy levels are estimated. A correlation between these parameters and both the number of oxygen vacancies in chain planes and the method of oxygen ordering in chains is found. The experimental data are compared with the results of studying the magnetic susceptibility at T > T{sub c} in the same samples. Based on this comparison, we can conclude that the nature of the Schottky centers is related to the formation of paramagnetic centers at breaks in the Cu1–O4 copper–oxygen chains in the basal planes of the crystal structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of a Second-Order Phase Transition on the Electrical Conductivity of Metal/Semiconductor Structures

The properties of the Cr–p-Si potential barrier near the temperature of the antiferromagnetic–paramagnetic phase transition in chromium are investigated. A significant change in the potential barrier and an anomalous increase in the conductivity in the Cr–p-Si–Au structure are observed near the temperature of the second-order antiferromagnetic–paramagnetic phase transition in chromium. It is established that current fluctuations in the structure are enhanced when approaching the phase-transition point. The experimental results are interpreted based on the assumption that the observed change in the electron-transport properties of the Cr–Si interface is due to a shift of the Fermi quasi-level in chromium as a result of the second-order phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Hyperfine Interaction and Shockley–Read–Hall Recombination in Semiconductors

Experimental and theoretical studies on optical orientation and spin-dependent recombination in a semiconductor in a magnetic field under the normal incidence of circularly polarized radiation onto the sample surface are reviewed. The experiments were carried out on GaAs{sub 1 –x}N{sub x} solid solutions, in which Ga{sup 2+} interstitial displacement defects play the role of deep paramagnetic centers responsible for spin-dependent recombination. It is established that, in the investigated materials, the hyperfine interaction of a localized electron with one nucleus of the paramagnetic center remains strong even at room temperature. The theory is compared with an experiment conducted in the steady-state excitation mode and under two-pulse pump-probe conditions. An analytical formula for spin beats in a magnetic field is derived.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Short-Range Order in α-FeAl Soft Magnetic Alloy

The atomic structure of iron–aluminum alloy samples containing about 7 at % of aluminum (α region of the phase diagram) was investigated by X-ray diffraction. The samples were annealed in the paramagnetic (T > {sup T}{sub C}) and ferromagnetic (T < T{sub C}) states. In the first case, the structural state was fixed by quenching from the annealing temperature in water, and, in the second case, by slow cooling. Diffraction patterns of single-crystal samples were taken on an X-ray four-circle diffractometer. It is shown that local ordering, regardless of the prehistory of a sample, is a combination of B2-phase clusters (the CsCl type structure), which were previously found in iron–silicon alloys with Si content up to 10%, and small regions with D0{sub 3} short-range order. The former consist of two B2-cells having a common face, while the latter consist predominantly of one unit cell of the D0{sub 3}-phase. Within the accuracy of the experiment, no significant difference in the structural states in the paramagnetic and ferromagnetic phases was observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electrochemical “Resonance” of Photoluminescence for Porous Silicon Formed Using Pulsed Current Anodization

Porous silicon is formed using pulsed current with a pulse modulation varied in a range spanning five orders of magnitude, starting from a hundredth of a second, in order to achieve modulation of the properties of PS on the nanoscale. The PS is characterized by performing photoluminescence (PL), paramagnetic, and charge transport measurements. We find that the properties of prepared PS are greatly affected by the modulation period applied and depend on it in a nonmonotonic way. The intensity of orange-red PL exhibits a resonance-like behavior reaching a maximum at the modulation period in the range of 0.1–0.25 s. A correlation between the variation in PL intensity and the electron paramagnetic resonance signal is noticed. We show that PS with a porosity of 50% and a distance between pores of 10 nm is mainly consists of air and silicon oxide. In the prepared PS, the silicon, in the form of granules with a diameter of ≈1.5 nm arranged in chainlets, has a volume fraction on the order of 1%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic Properties and Nature of Magnetic State of Intercalated Cr{sub x}MoSe{sub 2} Compounds

This is a pioneering work on the synthesis of molybdenum diselenides intercalated by chromium atoms. Their magnetic properties are studied at various intercalant concentrations, temperatures, and magnetic fields. The temperature dependences of effective magnetic moments and positive paramagnetic Curie temperatures in the paramagnetic region evidence the feasible ferromagnetic interactions between intercalated atoms. The existence of low-temperature ferromagnetic state in Cr{sub x}МоSe{sub 2} is confirmed by hysteresis phenomena in temperature and field dependences of magnetization and magnetic susceptibility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin-lattice coupling in uranium dioxide probed by magnetostriction measurements at high magnetic fields (P08358-E001-PF)

Our preliminary magnetostriction measurements have already shown a strong interplay of lattice dynamic and magnetism in both antiferromagnetic and paramagnetic states, and give unambiguous evidence of strong spin- phonon coupling in uranium dioxide. Further studies are planned to address the puzzling behavior of UO 2 in magnetic and paramagnetic states and details of the spin-phonon coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding Proton Movement in [Fe-Fe] Hydrogenases

Nature uses specialized metalloenzymes to carry out small molecule activation reactions, including CO 2 fixation, O 2 activation, and proton reduction, with unparalleled efficiency, rates, and selectivity. The latter reactions are performed by hydrogenases, protein metallo-complexes that interconverts H 2 to protons and electrons (H 2 oxidation) and the reverse reaction (H 2 production) with incredibly low energy input and amazingly fast kinetics. Reproducing both the activity and efficiency of metalloenzymes in sustainable anthropogenic systems remains one of the “holy grails” of inorganic chemistry. However, identifying the precise molecular components responsible for these desirable properties has been challenging in the natural metalloenzymes, hindering efforts to develop analogous processes in synthetic compounds. Considering the inherent complexity of a metalloenzyme and the many interactions, both strong and weak, that contribute to the function of an enzyme, we have elected to model natural metalloenzymes on a biochemical platform. Towards this end, we have a developed structural, functional, and mechanistic mimic of the [Ni-Fe] hydrogenases within a robust protein scaffold, rubredoxin, to understand the influence of the secondary coordination environment on the metal center. This involved preparing a series of three rubredoxin constructs containing a single point mutation at Val positions and making the NMR chemical shift assignments for the paramagnetic (nickel-substituted) and non-paramagnetic (zinc-substituted) form. These physical studies were complemented with in silico molecular dynamic studies on proteins with [Fe-S] clusters to engineer new proton channels to test in vitro . To assist our search for new natural metalloprotein scaffolds within the vast number of sequenced genomes, we created a neural network-based program to identify proteins with specific metal-binding sites. These computational and physical studies with metalloenzymes provide direct insight into the fundamental chemical principles driving the natural systems and offer design principles for developing catalysts that utilize analogous principles.

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

Optimizing ensemble NV − spin properties of fluorescent diamond microparticles by systematic low pressure high temperature annealing

Low pressure high temperature annealing is a means for driving nitrogen and defect diffusion in diamond to reduce internal lattice damage without the need for technically complicated high-pressure cells. Herein, we perform a systematic time (5, 15, and 30 min) and temperature (1200 °C–1800 °C) study of effects of low-pressure high temperature annealing on photoluminescence, spin concentrations, and spin relaxation properties of NV centers in ca. 3 μm synthetic type 1b diamond particles. Annealing in the temperature range of ca. 1400 °C–1700 °C for even 5 min leads to a higher optically detected magnetic resonance contrast as compared to standard annealing at 900 °C for 2 h. Particles annealed at 1700 °C for 5 min exhibit a contrast close to about 13% as compared to about 9% for those annealed at 900 °C for 2 h. A reduction in the zero-field splitting strain parameter from E ≈ 4.5 MHz to ≈ 2.5 MHz and spectral linewidth from Δν ≈ 7 MHz to ≈ 4 MHz are observed even after 5 min annealing at 1700 °C. Improvements in these spectral parameters resulted in a roughly 2-fold reduction in the noise level of temperature monitoring experiment utilizing an ensemble of NV centers in the particles. Annealing in the temperature range of 1600 °C for 15 or 30 min or 1700 °C for 5 min resulted in NV T 1 relaxation times approaching ca. 5 ms typically observed for bulk diamond. Quantitative electron paramagnetic resonance (EPR) allowed for estimations of thermal activation energies of paramagnetic center annihilation. Monitoring the primary defect concentration (P1 and other defects with half integer spins) and utilizing second order kinetic modeling, an activation energy of 3.63 ± 0.28 eV was estimated. Alternatively, using the NV half field EPR signal and first order kinetic modeling, a similar activation energy 3.89 ± 0.29 eV was estimated.

NV centers↗
DOE OSTI2020

Effects of He Ion Irradiation in Simple Borosilicate Glasses for HLW Immobilisation - 20324

High-level radioactive waste (HLW) consists of fission products and minor actinides. Borosilicate glass is the host material of choice in most countries to safely immobilize HLW, followed by eventual geological disposal. HLW glasses will experience both self-heating and self-irradiation effects due to the decay of fission products and minor actinides present therein. During the first 500 years of geological disposal, beta-gamma decay will be the main source of radiation due to short half-lives of fission products, as compared to very long-lived actinides which will be responsible for irradiation over much longer timescales. High-energy alpha particles and alpha recoil nuclei can potentially have significant impact (stored energy, volume change, accumulated dose, chemical durability) on the performance of the wasteform over longer timescales. Thus, to ensure safe and economic disposal over geological periods (10{sup 4} - 10{sup 6} years), the assessment of performance and properties in terms of radiation effects becomes indispensable. This work aims to simulate the effects of alpha decay in radioactive waste glasses. Two international glasses, namely UK 'MW' lithium-sodium borosilicate and Indian sodium-barium borosilicate, which are being used as HLW immobilization matrices by the UK and India respectively, were prepared by a melt-quench method and annealed below their glass transition temperatures. Both glasses were irradiated with 650 KeV He{sup 2+} ions with doses ranging from 10{sup 15} to 10{sup 17} ions/cm{sup 2}. Structural analysis was carried out using electron paramagnetic resonance (EPR) and Raman spectroscopies. First derivative continuous wave EPR spectra were recorded for all pristine and irradiated glass monoliths at room temperature using an X-band (frequency 9.6 GHz) EPR Bruker spectrometer. Results from EPR analyses showed the formation of irradiation induced paramagnetic centers at g ∼ 2.00 in all irradiated glasses. Raman spectra of pristine and irradiated samples were acquired, and showed notable changes in glass structure post-irradiation, with the emergence of a broad Raman band at 1560 cm{sup -1} upon irradiation with high fluences. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Magnetic Ordering in a High‐Spin Donor–Acceptor Conjugated Polymer

Abstract The development of open‐shell organic molecules that magnetically order at room temperature,which can be practically applied, remains a grand challenge in chemistry, physics, and materials science. Despite the exploration of vast chemical space, design paradigms for organic paramagnetic centers generally result in unpaired electron spins that are unstable or isotropic. Here, a high‐spin conjugated polymer is demonstrated, which is composed of alternating cyclopentadithiophene and benzo[1,2‐ c ;4,5‐ c ′]bis[1,2,5]thiadiazole heterocycles, in which macromolecular structure and topology coalesce to promote the spin center generation and intermolecular exchange coupling. Electron paramagnetic resonance (EPR) spectroscopy is consistent with spatially localized spins, while magnetic susceptibility measurements show clear anisotropic spin ordering and exchange interactions that persist at room temperature. The application of long‐range π‐correlations for spin center generation promotes remarkable stability. This work offers a fundamentally new approach to the implementation of this long‐sought‐after physical phenomenon within organic materials and the integration of manifold properties within emerging technologies.

Steelman, Michael E.↗
DOE OSTI2015

Evidence of Cu I /Cu II Redox Process by X‐ray Absorption and EPR Spectroscopy: Direct Synthesis of Dihydrofurans from β‐Ketocarbonyl Derivatives and Olefins

Abstract The Cu I /Cu II and Cu I /Cu III catalytic cycles have been subject to intense debate in the field of copper‐catalyzed oxidative coupling reactions. A mechanistic study on the Cu I /Cu II redox process, by X‐ray absorption (XAS) and electron paramagnetic resonance (EPR) spectroscopies, has elucidated the reduction mechanism of Cu II to Cu I by 1,3‐diketone and detailed investigation revealed that the halide ion is important for the reduction process. The oxidative nature of the thereby‐formed Cu I has also been studied by XAS and EPR spectroscopy. This mechanistic information is applicable to the copper‐catalyzed oxidative cyclization of β‐ketocarbonyl derivatives to dihydrofurans. This protocol provides an ideal route to highly substituted dihydrofuran rings from easily available 1,3‐dicarbonyls and olefins.

Yi, Hong↗
DOE OSTI2020

Solution structure for an Encephalitozoon cuniculi adrenodoxin-like protein in the oxidized state

Encephalitozoon cuniculi is a unicellular, obligate intracellular eukaryotic parasite in the Microsporidia family and one of the agents responsible for microsporidosis infections in humans. Like most Microsporidia, the genome of E. cuniculi is markedly reduced and the organism contains mitochondria-like organelles called mitosomes instead of mitochondria. Here we report the solution NMR structure for a protein physically associated with mitosome-like organelles in E. cuniculi, the 128-residue, adrenodoxin-like protein Ec-Adx (UniProt ID Q8SV19) in the [2Fe-2S] ferredoxin superfamily. Oxidized Ec-Adx contains a mixed four-strand β-sheet, β2-β1-β4-β3 (↓↑↑↓), loosely encircled by three α-helices and two 310-helices. This fold is similar to the structure observed in other adrenodoxin and adrenodoxin-like proteins except for the absence of a fifth anti-parallel β-strand next to β3 and the position of α3. Cross peaks are missing or cannot be unambiguously assigned for 20 amide resonances in the 1 H- 15 N HSQC spectrum of Ec-Adx. These missing residues are clustered primarily in two regions, G48-V61 and L94-L98, containing the four cysteine residues predicted to ligate the paramagnetic [2Fe-2S] cluster. Missing amide resonances in 1 H- 15 N HSQC spectra are detrimental to NMR-based solution structure calculations because 1 H- 1 H NOE restraints are absent (glass half-empty) and this may account for the absent β-strand (β5) and the position of α3 in oxidized Ec-Adx. On the other hand, the missing amide resonances unambiguously identify the presence, and immediate environment, of the paramagnetic [2Fe-2S] cluster in oxidized Ec-Adx (glass half-full).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Improved indirect limits on charm and bottom quark EDMs

We derive indirect limits on the charm and bottom quark electric dipole moments (EDMs) from paramagnetic AMO and neutron EDM experiments. The charm and bottom quark EDMs generate CP-odd photon-gluon operators and light quark EDMs at the c- and b-quark mass thresholds. These CP-odd operators induce the CP-odd semi-leptonic operator C S and the neutron EDM below the QCD scale that are probed by the paramagnetic and neutron EDM experiments, respectively. The bound from C S is |d c | < 1.3 × 10 –20 e cm for the charm quark and |d b | < 7.6 × 10 –19 e cm for the bottom quark, with its uncertainty estimated as 10 %. The neutron EDM provides a stronger bound, |d c | < 6 × 10 –22 e cm and |d b | < 2 × 10 –20 e cm, though with a larger hadronic uncertainty.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗