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DOE OSTI2023

Spin-related phenomena in spin 3/2 charge carrier holes systems

Charge carrier holes provide a remarkable system for spintronics and quantum information technology. In this review paper, I discuss spin-related phenomena in three-dimensional and low-dimensional hole systems. Special attention is paid to the mutual transformation of heavy and light holes at the boundary of quantum wells and wires that governs values of parameters defining hole spectra in quantum wells, wires and dots, such as effective masses, g-factors and Rashba and Dresselhaus spin–orbit constants. Recently, topological phenomena in condensed matter systems, such as emergence of Majorana zero modes and non-Abelian phases in the fractional quantum Hall effect, sparked considerable interest of researchers. Charge carrier holes turn out to be a remarkable setting for possible observation of these phenomena and advancing topological quantum computing. I discuss the spectra and wavefunctions of two-dimensional holes in magnetic field. While there is a semiclassical range of parameters when heavy and light holes can be described by equidistant Landau levels, ground-level holes and holes in a few low-lying excited states behave as species completely different from electrons. Especially interesting are crossings in hole spectra in magnetic field. Hole–hole interactions can substantially differ from electron–electron interactions. Apart from the difference in exchange splitting, this shows in possible emergence of even denominator fractional quantum Hall state in the ground hole level in magnetic field. I also briefly discuss spintronic phenomena, such as mutual transformation of angular momentum (spin) of holes and electric current, as well as spin-related interference effects in hole transport. Recent developments in a system of Ge hole quantum dots offer new perspectives for hole-based systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Discovery and Synthesis of a Family of Boride Altermagnets

Borides are a rich material family. To push the boundaries of borides’ properties and applications into broader fields, we have conducted systematic theoretical and experimental searches for synthesizable phases in ternary borides TM 2 B 2 (T = 3d, M = 4d/5d transition metals). We find that TM 2 B 2 in the FeMo 2 B 2 -type and CoW 2 B 2 -type structures form a large family of stable/metastable materials of 120 members. Among them, we identify 40 materials with stable magnetic solutions. Further, we discover 11 altermagnets in the FeMo 2 B 2 -type structure. So far, boride altermagnets are rare. In these altermagnets, T = Fe or Mn atoms are arranged in parallel T-chains with strong ferromagnetic intrachain couplings and antiferromagnetic interchain couplings. They simultaneously exhibit electronic band spin splitting, typical of ferromagnetism, and zero net magnetization, typical of antiferromagnetism. They also exhibit magnonic band chiral splitting. Both effects originate from the unique altermagnetic symmetries crucially constrained by the nonmagnetic atoms in the structure. Transport properties of relevance to spintronic applications, including the strain-induced spin-splitter effect and anomalous Hall effect, are predicted. An iodine-assisted synthesis method for TM 2 B 2 is developed, using which 7 of the predicted low-energy phases are experimentally synthesized and characterized, including 4 altermagnets. This work expands the realm of borides by offering new opportunities for studying altermagnetism and altermagnons in borides. It also provides valuable insights into the discovery and design of altermagnets. Here, by demonstrating that altermagnets can exist as families sharing a common motif, this work paves a feasible route for discovering altermagnets by elemental substitutions and high-throughput computations.

Chemical structure↗

DOE OSTI2024

Local strain inhomogeneities during electrical triggering of a metal–insulator transition revealed by X-ray microscopy

Electrical triggering of a metal–insulator transition (MIT) often results in the formation of characteristic spatial patterns such as a metallic filament percolating through an insulating matrix or an insulating barrier splitting a conducting matrix. When MIT triggering is driven by electrothermal effects, the temperature of the filament or barrier can be substantially higher than the rest of the material. Using X-ray microdiffraction and dark-field X-ray microscopy, we show that electrothermal MIT triggering leads to the development of an inhomogeneous strain profile across the switching device, even when the material does not undergo a pronounced, discontinuous structural transition coinciding with the MIT. Diffraction measurements further reveal evidence of unique features associated with MIT triggering including lattice distortions, tilting, and twinning, which indicate structural nonuniformity of both low- and high-resistance regions inside the switching device. Such lattice deformations do not occur under equilibrium, zero-voltage conditions, highlighting the qualitative difference between states achieved through increasing temperature and applying voltage in nonlinear electrothermal materials. Electrically induced strain, lattice distortions, and twinning could have important contributions in the MIT triggering process and drive the material into nonequilibrium states, providing an unconventional pathway to explore the phase space in strongly correlated electronic systems.

42 ENGINEERING↗

NASA NTRS1979

The split comets - Gravitational interaction between the fragments

The gravitational interaction between two fragments of a split comet nucleus in the sun's gravitational field is studied by means of the n-body computer program of Schubart and Stumpff (1966). Patterns of interactions are found for combinations of the masses, mass ratios and densities of the parent nucleus and the fragment, directions of separation, and regions of separation for nucleus separations occurring at perihelion and at true anomalies of +90 deg and -90 deg. It has been found that solar gravitational effects become noticeable about 0.5 to 1 day after separation at perihelion, and about 1 to 2 days after separation at twice the perihelion distance. Mass ratios and bulk density do not appreciably affect the appearance of the calculated trajectories. The calculated patterns vary from zero to very high inclinations, from a prograde to a retrograde sense of motion, and from escape of the companion to its pursuance of periodic quasi-stable orbits around the principal nucleus, terminated in some cases by collision of the fragments.

Sekanina, Z.↗

DOE OSTI2021

On the Nature of Field-Enhanced Water Dissociation in Bipolar Membranes

Bipolar membranes (BPMs) possess the potential to optimize pH environments for electrochemical synthesis applications when employed in reverse bias. Unfortunately, the performance of BPMs in reverse bias has long been limited by the rate of water dissociation (WD) occurring at the interface of the BPM. Herein, we develop a continuum model of the BPM that agrees with experiment to understand and enhance WD catalyst performance by considering multiple kinetic pathways for WD in the BPM junction catalyst layer. Here, the model reveals that WD catalysts with a more highly alkaline or acidic pH at the point of zero charge (pH PZC ) exhibit accelerated WD kinetics because the more acidic or alkaline pH PZC catalysts possess greater surface charge, enhancing the local electric field and rate of WD. The model is then employed to explore the sensitivity of the BPM performance to various BPM physical parameters. Finally, the model is used to simulate the operation of bimetallic WD catalysts, demonstrating that an optimal bimetallic catalyst has an acidic pH PZC catalyst matched with the cation-exchange layer and an alkaline pH PZC catalyst matched with the anion-exchange layer. The study provides insight into the operation of BPM WD catalysts and gives direction toward the development of next-generation WD catalysts for optimal BPM performance under water-splitting and related conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Nonperturbative constraints from symmetry and chirality on Majorana zero modes and defect quantum numbers in (2+1) dimensions

In (1+1)D topological phases, unpaired Majorana zero modes (MZMs) can arise only if the internal symmetry group G f of the ground state splits as G f = G b × $Z^f_2$, where $Z^f_2$ is generated by fermion parity, (–1) F . In contrast, (2+1)-dimensional [(2+1)D] topological superconductors (TSC) can host unpaired MZMs at defects even when G f is not of the form G b × $Z^f_2$. In this paper we study how G f together with the chiral central charge c – strongly constrain the existence of unpaired MZMs and the quantum numbers of symmetry defects. Our results utilize a recent algebraic characterization of (2+1)D invertible fermionic topological states, which provides a non-perturbative approach based on topological quantum field theory, beyond free fermions. We study physically relevant groups such as U(1) f $\rtimes$ H, SU (2) f × H, U(2) f $\rtimes$ H, generic Abelian groups, as well as more general compact Lie groups, antiunitary symmetries and crystalline symmetries. Further, we present an algebraic formula for the fermionic crystalline equivalence principle, which gives an equivalence between states with crystalline and internal symmetries. In light of our theory, we discuss several previously proposed realizations of unpaired MZMs in TSC materials such as Sr 2 RuO 4 , transition metal dichalcogenides and iron superconductors, in which crystalline symmetries are often important; in some cases we present additional predictions for the properties of these models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Smooth splitting and zeros from on-shell recursion

We describe a new approach to understanding the origins of recently discovered “hidden zeros” and “smooth splitting” of tree-level amplitudes in Tr ϕ 3 , Non-Linear Sigma Model (NLSM), Yang-Mill-Scalar (YMS) and the special Galileon. Introducing a new type of linear shift in kinematic space we demonstrate that the mysterious splitting formulae follow from a simple contour integration argument in the style of on-shell recursion. The argument makes use of only standard notions of tree-level factorization on propagators, but assumes improved UV behavior in the form of the absence of a residue at infinity. In the case of Tr ϕ 3 and NLSM this is proven by identifying our shift as a special case of a more general construction called a g-vector shift; in the case of YMS it remains an unproven conjecture. This recursive perspective leads to numerous new results: we derive generalizations of the splitting formulae on more relaxed near-zero kinematics, including interesting new kinematic limits in which the amplitude splits into a triple-product; we also demonstrate that the uncolored special Galileon model has improved UV scaling and hence also splits. We also investigate the possible realization of hidden zeros in four dimensions. The conditions under which the dimensionality constraints are compatible with zero kinematics is investigated in detail for Tr ϕ 3 and YMS; for the latter we find they can be realized only with certain restrictions on external helicity states. The realizable 4d zeros are proven by a similar recursive argument based on BCFW and is found to generalize to a new class of intrinsically 4d “helicity zeros” present in all sectors of YM and also gravity.

effective field theories↗

DOE OSTI2024

Polaritonic Bright and Dark States Collectively Affect the Reactivity of a Hydrolysis Reaction

Vibrational strong coupling (VSC) has emerged as a means for modifying chemical reactivity. Despite the intriguing discoveries and progresses in the field, the precise mechanisms that govern polaritonic chemistry still deserve further interrogation. Herein, we use the hydrolysis of ammonia borane in D 2 O as an exemplary reaction and systematically investigate the influence of VSC on its reactivity. Experimental evidence of the coexistence of a resonant effect and reaction acceleration is observed in this system. In particular, we find that when the O-D stretching mode of D 2 O is strongly coupled to a cavity mode, reaction acceleration is observed. The reaction rate acceleration factor, mu, is consistently observed to be dependent on the coupling conditions between the vibrational and cavity modes, and reaches a minimum at zero mode detuning, suggesting that a resonant effect is likely in play. In addition, we find that mu decreases with an increasing Rabi splitting. Based on these experimental findings, we propose that the overall influence of VSC on this reaction is likely determined collectively by the polaritonic bright and dark states. In conclusion, these findings could help shed new light on the intricate effects of VSC on ground-state reaction landscapes.

Rabi splitting↗

DOE OSTI2025

Zero curvature is a necessary and sufficient condition for a spin-orbital decomposition

There has been an extended debate regarding the existence of a spin-orbital decomposition of the angular momentum of photons and other massless particles. It was recently shown that there are both geometric and topological obstructions preventing any such decomposition. Here we show that any geometric connection on a particle’s state space induces a splitting of the angular momentum into two operators. These operators are well-defined angular momentum operators if and only if the connection has zero curvature. Massive particles have two canonical curved connections corresponding to boosts and rotations, respectively. Furthermore, these can be uniquely combined to produce a flat connection, and this gives a novel derivation of the Newton-Wigner position operator and the corresponding spin and orbital angular momenta for relativistic massive particles. When the mass is taken to zero, transverse boosts and rotations degenerate, leaving only a single connection for massless particles. This connection produces a commonly proposed splitting of the massless angular momentum into two operators. However, the connection is not flat, explaining why these operators do not satisfy the angular momentum commutation relations and are thus not true spin and orbital angular momentum operators.

Angular momentum↗

NASA NTRS2004

Improved Phase-Mask Fabrication of Fiber Bragg Gratings

An improved method of fabrication of Bragg gratings in optical fibers combines the best features of two prior methods: one that involves the use of a phase mask and one that involves interference between the two coherent laser beams. The improved method affords flexibility for tailoring Bragg wavelengths and bandwidths over wide ranges. A Bragg grating in an optical fiber is a periodic longitudinal variation in the index of refraction of the fiber core. The spatial period (Bragg wavelength) is chosen to obtain enhanced reflection of light of a given wavelength that would otherwise propagate relatively unimpeded along the core. Optionally, the spatial period of the index modulation can be made to vary gradually along the grating (such a grating is said to be chirped ) in order to obtain enhanced reflection across a wavelength band, the width of which is determined by the difference between the maximum and minimum Bragg wavelengths. In the present method as in both prior methods, a Bragg grating is formed by exposing an optical fiber to an ultraviolet-light interference field. The Bragg grating coincides with the pattern of exposure of the fiber core to ultraviolet light; in other words, the Bragg grating coincides with the interference fringes. Hence, the problem of tailoring the Bragg wavelength and bandwidth is largely one of tailoring the interference pattern and the placement of the fiber in the interference pattern. In the prior two-beam interferometric method, a single laser beam is split into two beams, which are subsequently recombined to produce an interference pattern at the location of an optical fiber. In the prior phase-mask method, a phase mask is used to diffract a laser beam mainly into two first orders, the interference between which creates the pattern to which an optical fiber is exposed. The prior two-beam interferometric method offers the advantage that the period of the interference pattern can be adjusted to produce gratings over a wide range of Bragg wavelengths, but offers the disadvantage that success depends on precise alignment and high mechanical stability. The prior phase-mask method affords the advantages of compactness of equipment and relative insensitivity to both misalignment and vibration, but does not afford adjustability of the Bragg wavelength. The present method affords both the flexibility of the prior two-beam interferometric method and the compactness and stability of the prior phase-mask method. In this method (see figure), a laser beam propagating along the x axis is normally incident on a phase mask that lies in the (y,z) plane. The phase of light propagating through the mask is modulated with a spatial periodicity, p, along the y axis chosen to diffract the laser light primarily to first order at the angle . (The zero-order laser light propagating along the x axis can be used for alignment and thereafter suppressed during exposure of the fiber.) The diffracted light passes through a concave cylindrical lens, which converts the flat diffracted wave fronts to cylindrical ones, as though the light emanated from a line source. Then two parallel flat mirrors recombine the diffracted beams to form an interference field equivalent to that of two coherent line sources at positions A and B (virtual sources). The interference pattern is a known function of the parameters of the apparatus and of position (x,y) in the interference field. Hence, the tilt, wavelength, and chirp of the Bragg grating can be chosen through suitable adjustments of the apparatus and/or of the position and orientation of the optical fiber. In particular, the Bragg wavelength can be adjusted by moving the fiber along the x axis, and the bandwidth can be modified over a wide range by changing the fiber tilt angle or by moving the phase mask and/or the fiber. Alignment is easy because the zero-order beam defines the x axis. The interference is relatively stable and insensitive to the mechanical vibration because of the gh symmetry and compactness of the apparatus, the fixed positions of the mirrors and lens, and the consequent fixed positions of the two virtual line sources, which are independent of the translations of the phase mask and the laser relative to the lens.

Grant, Joseph↗

NASA NTRS1985

Numerical solutions of Navier-Stokes equations for a Butler wing

The flow field is simulated on the surface of a given delta wing (Butler wing) at zero incident in a uniform stream. The simulation is done by integrating a set of flow field equations. This set of equations governs the unsteady, viscous, compressible, heat conducting flow of an ideal gas. The equations are written in curvilinear coordinates so that the wing surface is represented accurately. These equations are solved by the finite difference method, and results obtained for high-speed freestream conditions are compared with theoretical and experimental results. In this study, the Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallel-piped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDC VPS 32 computer.

Abolhassani, J. S.↗

DOE OSTI2024

Insulator‐to‐Metal Transition and Isotropic Gigantic Magnetoresistance in Layered Magnetic Semiconductors

Magnetotransport, the response of electrical conduction to external magnetic field, acts as an important tool to reveal fundamental concepts behind exotic phenomena and plays a key role in enabling spintronic applications. Magnetotransport is generally sensitive to magnetic field orientations. In contrast, efficient and isotropic modulation of electronic transport, which is useful in technology applications such as omnidirectional sensing, is rarely seen, especially for pristine crystals. Here a strategy is proposed to realize extremely strong modulation of electron conduction by magnetic field which is independent of field direction. GdPS, a layered antiferromagnetic semiconductor with resistivity anisotropies, supports a field-driven insulator-to-metal transition with a paradoxically isotropic gigantic negative magnetoresistance insensitive to magnetic field orientations. This isotropic magnetoresistance originates from the combined effects of a near-zero spin–orbit coupling of Gd 3+ -based half-filling ƒ-electron system and the strong on-site f – d exchange coupling in Gd atoms. These results not only provide a novel material system with extraordinary magnetotransport that offers a missing block for antiferromagnet-based ultrafast and efficient spintronic devices, but also demonstrate the key ingredients for designing magnetic materials with desired transport properties for advanced functionalities.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The theory of transport in helical spin-structure crystals

Abstract We study helical structures in spin-spiral single crystals. In the continuum approach for the helicity potential energy the simple electronic band splits into two non-parabolic bands. For low exchange integrals, the lower band is described by a surface with a saddle shape in the direction of the helicity axis. Using the Boltzmann equation with the relaxation due to acoustic phonons, we discover the dependence of the current on the angle between the electric field and helicity axis leading to the both parallel and perpendicular to the electric field components in the electroconductivity. The latter can be interpreted as a planar Hall effect. In addition, we find that the transition rates depend on an electron spin allowing the transition between the bands. The electric conductivities exhibit nonlinear behaviors with respect to chemical potential µ . We explain this effect as the interference of the band anisotropy, spin conservation, and interband transitions. The proposed theory with the spherical model in the effective mass approximation for conduction electrons can elucidate nonlinear dependencies that can be identified in experiments. We find the excellent agreement between the theoretical and experimental data for parallel resistivity depending on temperature at the phase transition from helical to ferromagnetic state in a M n P single crystal. In addition, we predict that the perpendicular resistivity abruptly drops to zero in the ferromagnetic phase.

Physics↗

NASA NTRS2000

Ocean Data from MODIS at the NASA Goddard DAAC

Terra satellite carrying the Moderate Resolution Imaging Spectroradiometer (MODIS) was successfully launched on December 18, 1999. Some of the 36 different wavelengths that MODIS samples have never before been measured from space. New ocean data products, which have not been derived on a global scale before, are made available for research to the scientific community. For example, MODIS uses a new split window in the four-micron region for the better measurement of Sea Surface Temperature (SST), and provides the unprecedented ability (683 nm band) to measure chlorophyll fluorescence. At full ocean production, more than a thousand different ocean products in three major categories (ocean color, sea surface temperature, and ocean primary production) are archived at the NASA Goddard Earth Sciences (GES) Distributed Active Archive Center (DAAC) at the rate of approx. 230GB/day. The challenge is to distribute such large volumes of data to the ocean community. It is achieved through a combination of public and restricted EOS Data Gateways, the GES DAAC Search and Order WWW interface, and an FTP site that contains samples of MODIS data. A new Search and Order WWW interface at http://acdisx.gsfc.nasa.gov/data/ developed at the GES DAAC is based on a hierarchical organization of data, will always return non-zero results. It has a very convenient geographical representation of five-minute data granule coverage for each day MODIS Data Support Team (MDST) continues the tradition of quality support at the GES DAAC for the ocean color data from the Coastal Zone Color Scanner (CZCS) and the Sea Viewing Wide Field-of-View Sensor (SeaWiFS) by providing expert assistance to users in accessing data products, information on visualization tools, documentation for data products and formats (Hierarchical Data Format-Earth Observing System (HDF-EOS)), information on the scientific content of products and metadata. Visit the MDST website at http://daac.gsfc.nasa.gov/CAMPAIGN DOCS/MODIS/index.html

Leptoukh, Gregory G.↗

DOE OSTI2024

DECOVALEX-2023: Task F1 Final Report

DECOVALEX-2023 Task F is a comparison of models and methods for post-closure performance assessment (PA) of a deep geologic repository for radioactive waste. The general aims of Task F are to build confidence in the models, methods, and software used for PA and to stimulate additional research and development in PA methodologies. The task objectives are to motivate development of PA modelling skills and capabilities, to examine the influence of model choices on calculated repository performance, and to compare the uncertainties introduced by model choices to other sources of uncertainty. Task F involves no actual experiment or site. It is a PA modelling exercise that requires the conceptual development of hypothetical repository designs and geologic settings. Because three of the teams were interested in salt and the rest of the teams were interested in crystalline rock, Task F was split into two branches: Task F1 for crystalline rock and Task F2 for salt. This report is for Task F1, crystalline rock. Teams from seven countries (Canada, Czech Republic, Germany, Korea, Sweden, Taiwan, and United States) participated in Task F1. The teams worked together to define the features, events, and processes of the reference case repository and established a set of performance measures. In addition, they defined a set of benchmark problems designed to test and compare modelling capabilities for fracture flow and transport at different scales. The repository design and benchmark problems are documented in a Task Specification that evolved over time as the group honed the specifications. The benchmark problems verified that each team can aptly model flow and transport in fractured media in 1-, 2-, and 3-dimensions. Two general approaches were used for the 3-dimensional benchmarks: discrete fracture network (DFN) and equivalent continuous porous medium (ECPM). DFN modelling involves explicit meshing of each fracture while ECPM modelling aims to capture the effective porosity and directional permeability of each cell in a space-filling mesh as affected by intersecting fractures. In some models, a combination of the two is used, i.e., DFN for large known fractures and ECPM for the rest of the domain. Transport is solved by using either the advection-dispersion equation or particle tracking. Although some variation is observed among model breakthrough curves in the benchmark problems, there is strong agreement in breakthrough behaviour up to at least the 75 th percentile for all benchmarks. At the 90 th percentile, breakthrough results show larger differences, suggesting several models retain substantially higher fractions of tracer in regions of slower moving water. In addition to the flow and transport benchmarks, several teams completed the source term benchmark, verifying capabilities for modelling radionuclide decay and ingrowth, waste package breach, instant release fractions, fuel matrix degradation rates, and radionuclide solubility limitations. The reference case is conceptualized as a generic spent fuel repository at a depth of 450 m in fractured crystalline rock. The repository has 50 parallel backfilled drifts, each with 50 deposition holes 6 m apart. Each deposition hole contains a 4-PWR waste package and bentonite buffer. The rock domain is 5 km in length, 2 km in width, and 1 km in depth. It has 6 deterministic fractured deformation zones and a multitude of stochastic fractures. Teams generally used the ECPM approach for the entire rock or a hybrid approach in which the deterministic fracture zones are modelled with a DFN and the rest of the rock is modelled by ECPM. Of the reference case problems specified, only the results of the initial reference case problem are compared in this report. The initial problem focuses on transport from the deposition holes to the surface, i.e., it neglects waste package performance. Tracers are released at all waste package locations at time zero and tracked for their releases to the near field and ground surface. The water fluxes calculated at the ground surface entry and exit regions of the domain are similar for all models except for two that have considerably lower fluxes. For tracer transport, large differences are observed among models in the magnitude of tracer transported. Much of the difference appears to be due to how the repository is implemented and hence the different degrees of repository simplification. Models that exclude the drifts, buffer, and backfill from the domain tend to show greater release of tracers and radionuclides from the repository. The initial study presented here indicates that major differences in modelling important processes within the repository (e.g., diffusion through buffer and backfill) can produce broadly different release and transport results, especially when those processes are excluded. Even for the models that included all specified features, events, and processes, the results show significant differences and demonstrate the importance of examining multiple modelling approaches in performance assessment. The differences in results observed in this study are expected to motivate teams to either increase complexity in future versions of the reference case models or to improve methods to account for the effects of simplified features and processes. Either way, future improvements in these models are expected to produce results that more closely agree.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗