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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spin texture induced by non-magnetic doping and spin dynamics in 2D triangular lattice antiferromagnet h -Y(Mn,Al)O 3

Novel effects induced by nonmagnetic impurities in frustrated magnets and quantum spin liquid represent a highly nontrivial and interesting problem. A theoretical proposal of extended modulated spin structures induced by doping of such magnets, distinct from the well-known skyrmions has attracted significant interest. Here, we demonstrate that nonmagnetic impurities can produce such extended spin structures in h-YMnO 3 , a triangular antiferromagnet with noncollinear magnetic order. Using inelastic neutron scattering (INS), we measured the full dynamical structure factor in Al-doped h-YMnO 3 and confirmed the presence of magnon damping with a clear momentum dependence. Our theoretical calculations can reproduce the key features of the INS data, supporting the formation of the proposed spin textures. As such, our study provides the first experimental confirmation of the impurity-induced spin textures. It offers new insights and understanding of the impurity effects in a broad class of noncollinear magnetic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗
DOE OSTI2022

Tuning the Co/Fe ratio in BaCo x Fe 0.8– x Zr 0.1 Y 0.1 O 3– δ , a promising triple ionic and electronic conducting oxide, to boost electrolysis and fuel cell performance

The triple conducting oxide BaCo 0.4 Fe 0.4 Zr 0.1 Y0.1O 3–δ (BCFZY4411), which accommodates simultaneous transport of protons, oxygen ions, and p-type electronic carriers, has been intensively investigated in recent years as a high-performance positive electrode material for fuel cell and electrolysis applications. The heavy Co and Fe-based transition metal doping in BCFZY4411 ensures adequate electrical conductivity while the multiple oxidation states of Co and Fe assist the electrocatalytic and redox ability. Despite the considerable role of Co and Fe transition metal doping in controlling electrochemical activity, however, the study of alternative BCFZY compositions with varying Co/Fe ratios has not yet been pursued. Here, we evaluate the electrochemical performance of a series of BaCo x Fe 0.8–x Zr 0.1 Y0.1O 3–δ compositions with varying Co/Fe ratio (x = 0.1, 0.2, 0.4, 0.6, 0.7) and use oxygen ion tracer diffusion and in situ high-temperature X-ray diffraction to investigate the effect of Co/Fe ratio on electrocatalytic activity, electronic conductivity, oxygen ion incorporation and transport kinetics, and thermomechanical behavior. We find that Co-rich BCFZY7111 yields the highest performance due to exceptionally high oxygen vacancy diffusion and shows a lower and more linear thermal expansion behavior compared to Fe-rich compositions. A protonic ceramic button cell incorporating a BCFZY7111 positive electrode yields a peak power density of 695 mW cm –2 under fuel cell mode and an electrolysis current density of 1976 mA cm –2 at 1.4 V at 600 °C, underscoring the promise of this new BCFZY electrode composition.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Dependence of the impurity transport on the dominant turbulent regime in ELM-y H-mode discharges on the DIII-D tokamak

Laser blow-off injections of aluminum and tungsten have been performed on the DIII-D tokamak to investigate the variation of impurity transport in a set of dedicated ion and electron heating scans with a fixed value of the external torque. The particle transport is quantified via the Bayesian inference method, which, constrained by a combination of a charge exchange recombination spectroscopy, soft X-ray measurements, and VUV spectroscopy provides a detailed uncertainty quantification of transport coefficients. Contrasting discharge phases with a dominant electron and ion heating reveal 3-fold drop in the impurity confinement time and order of magnitude increase in midradius impurity diffusion, when additional electron heating is applied. Further, the calculated stationary aluminum density profiles reverse from peaked in electron heated to hollow in the ion heated case, following a similar trend as electron and carbon density. Comparable values of a core diffusion have been observed for W and Al ions, while differences in the propagation dynamics of these impurities are attributed to pedestal and edge transport. Modeling of the core transport with non-linear gyrokinetics code CGYRO, significantly underpredicts the magnitude of the variation in Al transport. Diffusion increases 3-times steeper with additional electron heat flux and 10-times lower diffusion is observed in ion heated case than predicted by the modeling. Here, the CGYRO model quantitatively matches the increase of the Al diffusion when approaching the linear threshold for the transition from the ion temperature gradient (ITG) to trapped electron mode (TEM).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Binding and excitations in Si x H y molecular systems using quantum Monte Carlo

In this work, we present high-accuracy correlated calculations of small SixHy molecular systems in both the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis set expansions. The calculations are carried out in a valence-only framework using recently derived correlation consistent effective core potentials. Our primary goal is to understand the fixed-node diffusion QMC errors in both the ground and excited states with single-reference trial wave functions. Using a combination of methods, we demonstrate the very high accuracy of the QMC atomization energies being within ≈0.07 eV or better when compared with essentially exact results. By employing proper choices for trial wave functions, we have found that the fixed-node QMC biases for total energies are remarkably uniform ranging between 1% and 3.5% with absolute values at most ≈0.2 eV across the systems and several types of excitations such as singlets and triplets as well as low-lying and Rydberg-like states. Our results further corroborate that Si systems, and presumably also related main group IV and V elements of the periodic table (Ge, Sn, etc), exhibit some of the lowest fixed-node biases found in valence-only electronic structure QMC calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Pre- and post-treatment image-based dosimetry in 90 Y-microsphere radioembolization using the TOPAS Monte Carlo toolkit

Objective.To evaluate the pre-treatment and post-treatment imaging-based dosimetry of patients treated with 90Y-microspheres, including accurate estimations of dose to tumor, healthy liver and lung. To do so, the Monte Carlo (MC) TOPAS platform is in this work extended towards its utilization in radionuclide therapy. Approach. In this study, five patients treated at the Massachusetts General Hospital were selected for this study. All patients had data for both pre-treatment SPECT-CT imaging using 99mTc-MAA as a surrogate of the 90Y-microspheres treatment and SPECT-CT imaging immediately after the 90Y activity administration. Pre- and post-treatment doses were computed with TOPAS using the SPECT images to localize the source positions and the CT images to account for tissue inhomoegeneities. We compared our results with analytical calculations following the voxel-based MIRD scheme. Main results. TOPAS results largely agreed with the MIRD-based calculations in soft tissue regions: the average difference in mean dose to the liver was 0.14 Gy GBq -1 (2.6%). However, dose distributions in the lung differed considerably: absolute differences in mean doses to the lung ranged from 1.2 to 6.3 Gy GBq -1 and relative differences from 153% to 231%. We also found large differences in the intra-hepatic dose distributions between pre- and post-treatment imaging, but only limited differences in the pulmonary dose. Significance. Doses to lung were found to be higher using TOPAS with respect to analytical calculations which may significantly underestimate dose to the lung, suggesting the use of MC methods for 90Y dosimetry. According to our results, pre-treatment imaging may still be representative of dose to lung in these treatments.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

Excess-iron driven spin glass phase in Fe 1 + y Te 1 – x Se x

The iron-chalcogenide superconductor FeTe 1– x Se x displays a variety of exotic features distinct from iron pnictides. Although much effort has been devoted to understanding the interplay between magnetism and superconductivity near x = 0.5, the existence of a spin glass phase with short-range magnetic order in the doping range ( x ~ 0.1–0.3) has rarely been studied. Here, we use DC/AC magnetization and (quasi) elastic neutron scattering to confirm the spin-glass nature of the short-range magnetic order in a Fe 1.07 Te 0.8 Se 0.2 sample. The AC-frequency dependent spin-freezing temperature T f generates a frequency sensitivity Δ T f ( ω )/[ T f ( ω )Δlog 10 ω ] ≈ 0.028 and the description of the critical slowing down with τ = τ 0 ( T f / T SG – 1) - z v gives T SG ≈ 22 K and zv ≈ 10, comparable to that of a classical spin-glass system. We have also extended the frequency-dependent T f to the smaller time scale using energy-resolution-dependent neutron diffraction measurements, in which the T N of the short-range magnetic order increases systematically with increasing energy resolution. We find that by removing the excess iron through annealing in oxygen, the spin-freezing behavior disappears, and bulk superconductivity is realized. Thus, the excess Fe is the driving force for the formation of the spin-glass phase detrimental to bulk superconductivity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Charge density modulation and defect ordering in the $Na_xMnBi_y$ magnetic semimetal

The I-Mn-V antiferromagnet, NaMnBi, develops a very large positive magnetoresistance (MR) up to 10 000% at 2 K and 9 T in crystals showing a semiconductor-to-metal transition (SMT). In the absence of an SMT, a modest (20%) MR is achieved. Here, we show that upon cooling below the magnetic transition, a spatial modulation appears giving rise to new Bragg peaks due to charge and defect ordering in a checkerboard pattern, with two kinds of modulation vectors, $q_1 = \left( \frac{2}{3}, 0, 1 \right)$ and $q_2 = \left( \frac{2}{3}, \frac{1}{3}, \frac {1}{2} \right)$. This constitutes a superlattice transition ($T_s$) that lowers the symmetry from the high-temperature centrosymmetric $P4/nmm$ to the noncentrosymmetric $P\overline{4}m2$. In crystals with a large MR, a close to room temperature $T_s$ is observed with $q_1$ appearing first, followed by $q_2$. In crystals with low MR, however, $T_s$ is much lower and only $q_1$ is observed. Finally, the charge modulation and spin fluctuations may both contribute to the enhancement of MR.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Valence and magnetism in EuPd 3 S 4 and (Y, La) x Eu 1-x Pd 3 S 4

151 Eu Mössbauer spectroscopy shows that yttrium substitution in mixed-valent EuPd 3 S 4 drives the initial 50:50 mix of Eu 3+ and E 2+ towards pure Eu 2+ , whereas lanthanum substitution has the opposite effect, but only for substitution levels above 50%. Here, we find that total valence electron count and chemical pressure effects cannot account for the observed behavior; however, conserving the cell volume provides a consistent description of the changes in the Eu 2+ :Eu 3+ ratio. Remarkably, lanthanum substitution also leads to a clear transition from static mixed-valent behavior at lower temperatures to dynamic mixed-valent behavior at higher temperatures, with the onset temperature monotonically increasing with Eu content and extrapolating to a value of ~ 340 K for the pure EuPd 3 S 4 compound. Magnetic order persists at least as far as x=0.875 in both series, despite the drastic reduction in the amount of moment-carrying Eu 2+ ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗