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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Giant interfacial spin Hall angle from Rashba-Edelstein effect revealed by the spin Hall Hanle process

The Rashba-Edelstein effect (REE), which generates interfacial spin polarization and subsequent spin current, is a compelling spin-charge conversion mechanism for spintronic applications, since it’s not limited by the elemental spin-orbit couplings. In this work we demonstrate REE at Pt/ferroelectric interfaces by showing a positive correlation between polarization and effective spin Hall angle in the recently elucidated spin Hall Hanle effects (SHHE), in which a Larmor precession of spin polarization in a diffusion process from the interface manifest as magnetoresistance and Hall effect. We show that REE leads to a large enhancement of the effective spin Hall angle of ferroelectric interface Pt/h-LuFeO 3 compared with that of Pt/Al 2 O 3 , without obvious differences in the spin relaxation time. Modeling using SHHEs involving REE as an additional source of interfacial polarization suggests that REE can lead to an interfacial spin Hall angle (0.4 ± 0.1) in Pt/h-LuFeO 3 that is one order of magnitude larger than the bulk value of Pt. Our results demonstrate that a ferroelectric interface can produce large spin-charge conversion and that SHHEs are a sensitive tool for characterizing interfacial spin-transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spin-Coherent Transport under Strong Spin-Orbit Interaction (Final Technical Report)

The major goals of the project consisted of acquiring insight in spin-dependent quantum coherent electronic transport phenomena arising from spin-orbit interaction, via experiments on semiconductor heterostructures and thin film semimetals patterned into mesoscopic and nanoscale geometries. The solid-state physics findings contain insight potentially useful for the creation of new quantum states of matter, for spin operations in quantum information processing, for future spin electronics, and for other future functionalities of power-saving electronic devices. The subject was of fundamental interest, but was also of long-term applied interest for quantum devices, spintronics devices, and general electronic devices. The experiments were conducted by low-temperature electronic magnetotransport in nanoscale structures of length scales similar to the quantum phase- and spin-coherence lengths and the carrier mean-free paths in the materials. Emphasis was placed on quantum coherence and spin coherence, to understand coherent spin-dependent electronic processes, on transport of electrons with very long mean-free path (ballistic transport), on the transfer of electron spin to nuclear spin (dynamic nuclear spin polarization in bismuth), and on the study of materials with quantum states emerging from spin-orbit interaction and electron-electron interaction (bismuth iridates). In two-dimensional electron systems in quantum wells of the narrow-bandgap semiconductors InAs and InGaAs the objectives included the characterization of quantum states arising from the Aharonov-Casher quantum-mechanical phase as an electromagnetic dual of the Aharonov-Bohm phase. Objectives also included quantum electronic transport at the mesoscopic scale on the semimetal bismuth in thin film form, and particularly on its strongly spin-orbit coupled surface states. An almost-strain-free method was developed to grow high-quality bismuth thin films. Devices fabricated on these films were then used to study a novel nuclear spin torque, whereby the bismuth carrier spin was transferred to the bismuth nuclei by the agency of both spin-orbit interaction and hyperfine interaction. Aspects of ballistic transport were studied in GaAs/AlGaAs heterostructures of very high mobility, and a hitherto unsuspected similarity was discovered between ballistic transport and hydrodynamic transport, of potential use in future power-saving electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

Despite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that the calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along the high-symmetry Γ-K-M path. This discovery provides a different perspective on the gap-opening mechanism observed in CrI 3 , which was previously associated with spin–orbit coupling through the Dzyaloshinskii–Moriya interaction or Kitaev interaction. Our observation elucidates the critical role of electron correlations on the spin ordering and spin dynamics in magnetic van der Waals materials and demonstrates the necessity of explicit treatment of electron correlations in the broad family of 2D magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation

Manipulating quantum states through light–matter interactions has been actively pursued in two-dimensional materials research. Significant progress has been made toward the optical control of the valley degrees of freedom in semiconducting monolayer transition-metal dichalcogenides, based on doubly degenerate excitons from their two distinct valleys in reciprocal space. Here, we introduce a type of optically controllable doubly degenerate exciton states that come from a single valley, dubbed as single-valley exciton doublet (SVXD) states. They are unique in that their constituent holes originate from the same valence band, making possible the direct optical control of the spin structure of the excited constituent electrons. Combining ab initio GW plus Bethe–Salpeter equation ( GW -BSE) calculations and a theoretical analysis method, we demonstrate such SVXD in substrate-supported monolayer bismuthene—which has been successfully grown using molecular beam epitaxy. In each of the two distinct valleys in the Brillouin zone, strong spin–orbit coupling and C 3 v symmetry lead to a pair of degenerate 1s exciton states (the SVXD states) with opposite spin configurations. Any coherent linear combinations of the SVXD in a single valley can be excited by light with a specific polarization, enabling full manipulation of their internal spin configurations. In particular, a controllable net spin magnetization can be generated through light excitation. Our findings open routes to control quantum degrees of freedom, paving the way for applications in spintronics and quantum information science.

2D materials↗
DOE OSTI2022

First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice

Recent observations of novel spin-orbit coupled states have generated interest in 4d/5d transition metal systems. A prime example is the J eff = $\frac{1}{2}$ state in iridate materials and α-RuCl 3 that drives Kitaev interactions. Here, by tuning the competition between spin-orbit interaction (λ SOC ) and trigonal crystal field (Δ T ), we restructure the spin-orbital wave functions into a previously unobserved μ = $\frac{1}{2}$ state that drives Ising interactions. This is done via a topochemical reaction that converts Li 2 RhO 3 to Ag 3 LiRh 2 O 6 . Using perturbation theory, we present an explicit expression for the μ = $\frac{1}{2}$ state in the limit Δ T ≫ λ SOC realized in Ag 3 LiRh 2 O 6 , different from the conventional J eff = $\frac{1}{2}$ state in the limit λ SOC ≫ Δ T realized in Li 2 RhO 3 . The change of ground state is followed by a marked change of magnetism from a 6 K spin-glass in Li 2 RhO 3 to a 94 K antiferromagnet in Ag 3 LiRh 2 O 6 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes

Here, the thermochemistry of halocarbon species containing iodine and bromine is examined through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite methods and a detailed analysis of all available experimental and theoretical determinations using the thermochemical network that underlies the Active Thermochemical Tables (ATcT). From the computational viewpoint, a slower convergence of the components of composite thermochemistry methods is observed relative to species that solely contain first row elements, leading to a higher computational expense for achieving comparable levels of accuracy. Potential systematic sources of computational uncertainty are investigated, and, not surprisingly, spin-orbit coupling is found to be a critical component, particularly for iodine containing molecular species. The ATcT analysis of available experimental and theoretical determinations indicates that prior theoretical determinations have significantly larger uncertainties than originally reported, particularly in cases where molecular spin-orbit effects were ignored. Accurate and reliable heats of formation are reported for 38 halogen containing systems, based on combining the current computations with previous experimental and theoretical work via the ATcT approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction

Spins in molecules are particularly attractive targets for next-generation quantum technologies, enabling chemically programmable qubits and potential for scale-up via self-assembly. Here, we report observation of one of the largest hyperfine interactions for a molecular system, A iso = 3467±50 MHz, along with an associated clock transition of unprecedented magnitude. This is achieved through chemical control of the degree of s-orbital mixing into the spin-bearing d-orbital associated with a series of spin-½ La(II) and Lu(II) complexes. Increased s-orbital character reduces spin-orbit coupling and enhances the electron-nuclear Fermi contact interaction. Both outcomes are advantageous for quantum applications: the former reduces spin-lattice relaxation, while the latter maximizes the hyperfine interaction that, in turn, generates a 9 gigahertz clock transition, leading to an increase in phase memory time from 1.0±0.4 to 12±1 microseconds for one of the Lu(II) complexes. Furthermore, these findings suggest strategies for development of molecular quantum technologies, akin to trapped ion systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Noncollinear magnetic configurations and substrate-mediated interactions in Mn trimers on the GaN (000$\bar{1}$) surface

Collinear and noncollinear calculations based on density functional theory are carried out to elucidate the magnetic ordering of Mn trimers on a GaN ($000\bar{1}$) substrate. These trimers had previously been observed in $3a \times 3a$ surface reconstructions through Mn deposition onto the N-polar face of wurtzite GaN($000\bar{1}$). In this work, we start off by studying the effect of spin orbit coupling for the case of monomers and dimers of Mn atoms on top of a GaN surface. Based on an effective spin Hamiltonian, we estimate the magnetic anisotropy energy (MAE) for those cases and found that it is four orders of magnitude weaker than the exchange magnetic coupling between Mn adatoms. In the Mn trimer case, the magnetic ground state has the Mn spins in-plane with the GaN surface in which the relative spin orientation within each trimer is noncollinear due to the competition between the two antiferromagnetic interactions that affect each Mn spin in the trimer, which leads to the found energy minimum with 120 degree angles between the spins. By exploring the nature and fundamental mechanisms for the magnetic interaction among the Mn trimers, we find that the surface states of the substrate play a key role, involving a Ruderman-Kittel-Kasuya-Yosida (RKKY)-type interaction. We report on an electron-mediated long-distance exchange coupling between localized magnetic moments on a GaN($000\bar{1}$) surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ultrafast infrared transient absorption spectroscopy of gas-phase Ni(CO) 4 photodissociation at 261 nm

Here, we employ ultrafast mid-infrared transient absorption spectroscopy to probe the rapid loss of carbonyl ligands from gas-phase nickel tetracarbonyl following ultraviolet photoexcitation at 261 nm. Here, nickel tetracarbonyl undergoes prompt dissociation to produce nickel tricarbonyl in a singlet excited state; this electronically excited tricarbonyl loses another CO group over tens of picoseconds. Our results also suggest the presence of a parallel, concerted dissociation mechanism to produce nickel dicarbonyl in a triplet excited state, which likely dissociates to nickel monocarbonyl. Mechanisms for the formation of these photoproducts in multiple electronic excited states are theoretically predicted with one-dimensional cuts through the potential energy surfaces and computation of spin–orbit coupling constants using equation of motion coupled cluster methods (EOM-CC) and coupled cluster theory with single and double excitations (CCSD). Bond dissociation energies are calculated with CCSD, and anharmonic frequencies of ground and excited state species are computed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Superconductivity in multiorbital systems with repulsive interactions: Hund's pairing versus spin-fluctuation pairing

Hund's pairing refers to Cooper pairing generated by onsite interactions that become attractive due to large Hund's exchange J. This is possible in multiorbital systems even when all local bare interactions are repulsive, since attractions in specific channels are given by certain linear combinations of interaction parameters. On the other hand, pairing processes such as the exchange of spin fluctuations are also present. We compare mean-field Hund's pairing and spin-fluctuation-mediated pairing using electronic bands appropriate for different classes of multiorbital systems over a wide range of interaction parameters. We find that, for systems without clear nesting features, the superconducting state generated by the Hund's mechanism agrees well with that from the full fluctuation exchange vertex when Hund's exchange and spin-orbit coupling are sufficiently large. On the other hand, for systems characterized by a peaked finite-momentum particle-hole susceptibility, spin-fluctuation pairing generally dominates over Hund's pairing. From this perspective Hund's pairing states appear unlikely to be realized in systems like Sr 2 RuO 4 and generic iron-based superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides

Chiral organic building blocks can be incorporated into hybrid organic-inorganic metal-halide crystalline semiconductors so as to control and impact the interconversion between light, charge, and spin. Here, we report a series of hybrid antimony and bismuth halide materials of the general formula MBA 4 B 2 X 10 (B = Sb 3+ , Bi 3+ ; X = Br - , I - ) and study how chiral symmetry breaking imposed by the templating organic chiral methylbenzylammonium (MBA) cations induces symmetry breaking within the inorganic sublattice and leads to a unique spin-texture. The chiral MBA cations introduce two structural modifications to the metal-halide sublattice that consists of isolated edge-sharing dimers of B 2 X 10 octahedra: (1) the dimers have a chiral spatial arrangement with respect to one another and (2) there is an asymmetric distortion of the two subunits within the individual dimers with a higher distortion caused by strong stereochemical activity of the Sb 5s 2 lone pair electrons. The structural distortions and chiral arrangement result in circular dichroism (CD) at the band edge of the inorganic framework with dissymmetry factors in the range of 10 -4 . Chiral spin-splitting of the inorganic states, caused by breaking of the inversion symmetry and large spin-orbit coupling, is studied via density functional theory (DFT), and a multiband effective mass theory was developed that links the DFT-derived spin-splitting of helical character (i.e., spin expectation value not perpendicular to the crystal momentum) to the observed CD. Furthermore, we also find broad red photoluminescence from the MBA 4 Sb 2 Br 10 compounds, which we attribute to self-trapped excitonic emission driven by the large distortion due to the lone pair expression.

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

Kramers nodal lines in intercalated TaS 2 superconductors

Kramers degeneracy is one fundamental embodiment of the quantum mechanical nature of particles with half-integer spin under time reversal symmetry. Under the chiral and noncentrosymmetric achiral crystalline symmetries, Kramers degeneracy emerges respectively as topological quasiparticles of Weyl fermions and Kramers nodal lines (KNLs), anchoring the Berry phase-related physics of electrons. However, an experimental demonstration for ideal KNLs well isolated at the Fermi level is lacking. Here, we establish a class of noncentrosymmetric achiral intercalated transition metal dichalcogenide superconductors with large Ising-type spin-orbit coupling, represented by In x TaS 2 , to host an ideal KNL phase. We provide evidence from angle-resolved photoemission spectroscopy with spin resolution, angle-dependent quantum oscillation measurements, and ab-initio calculations. Our work not only provides a realistic platform for realizing and tuning KNLs in layered materials, but also paves the way for exploring the interplay between KNLs and superconductivity, as well as applications pertaining to spintronics, valleytronics, and nonlinear transport.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Thorough Characterization of the Tellurocyanate Anion

Tellurocyanate, [TeCN] − , is the heaviest group 16 congener of the cyanate anion, [OCN] − . Due to the relative instability of the C─Te bond, tellurocyanate chemistry has seen only scarce attention. Here, we present the facile synthesis and thorough characterization of [K@crypt-222][TeCN]. The anion is essentially linear with interatomic distances C─N = 1.150(6)Å and C─Te = 2.051(4)Å, thus approximating a C≡N triple bond and for C─Te a bond order between 1 and 2. Fully 13 C and 15 N labeled [Te 13 C 15 N] − allowed for the extraction of chemical shifts and all possible coupling constants ( 13 C = 77.8 ppm, 15 N = 285.7 ppm, 125 Te = −566 ppm, 1 J 13C-15N = 8 Hz, 1 J 13C-125Te = 748 Hz, 2 J1 5N-125Te = 55 Hz), which were also determined independently by quantum chemical calculations. In the series [ChCN] − (Ch = O─Te), [TeCN] − shows the strongest spin-orbit coupling (SOC) induced heavy-atom effect on the light-atom shielding (SO-HALA-effect). In contrast, 15 N shifts are also well described without considering relativistic effects and/or SOC. Negative-ion photoelectron spectroscopy was used to extract the electron affinity (EA = 3.034 eV) and spin-orbit splitting (3807 cm −1 ) of [TeCN] • . These values continue the trends of falling EA and rising SOC in the series [ChCN] • .

Bonding analysis↗
DOE OSTI2025

Reversible Modification of Rashba States in Topological Insulators at Room Temperature by Edge Functionalization

Quantum materials with novel spin textures from strong spin-orbit coupling (SOC) are essential components for a wide array of proposed spintronic devices. Topological insulators have a necessary strong SOC that imposes a unique spin texture on topological states and Rashba states that arise on the boundary, but there is no established methodology to control the spin texture reversibly. Here, it is demonstrated that functionalizing Bi 2 Se 3 films by altering the step-edge termination directly changes the strength of SOC and thereby modifies the Rashba strength of 1D edge states. Scanning tunneling microscopy/spectroscopy shows that these Rashba edge states arise and subsequently vanish through the Se functionalization and reduction process of the step edges. The observations are corroborated by density functional theory calculations, which show that a subtle chemical change of edge termination fundamentally alters the underlying electronic structure. Importantly, fully reversible and repeatable switching of Rashba edge states across multiple cycles at room temperature is experimentally demonstrated. The results imply Se functionalization as a practical method to control SOC and spin texture of quantum states in topological insulators.

Rashba edge states↗
DOE OSTI2024

Candidate spin-liquid ground state in CsNdSe 2 with an effective spin-1/2 triangular lattice

Rare-earth-based triangular lattice materials are extremely attractive for studying unconventional magnetism. Here, we report the magnetic properties of layered CsNdSe 2 based on direct current (DC) and alternating current (AC) susceptibility measurements down to 0.04 K. While the AC susceptibility at the zero DC field shows a broad hump below 0.5 K, there is no sign of any long-range magnetic ordering. Quantitative analysis of the DC magnetic susceptibility gives the negative Curie-Weiss (CW) temperature θ CW < 0 in all directions, indicating antiferromagnetic interaction between Nd ions. Of particular interest is the low temperature magnetic susceptibility, which reflects the effective spin-1/2 state with $\theta^a_{\text {cw}}/\theta^c_{\text {cw}}$ > 3. The estimated exchange interactions are J a /k B = 1.42 K (in-plane) and J c /k B = 0.44 K (out-of-plane), pointing to the anisotropic magnetism. First-principles calculations that include spin-orbit coupling and Coulomb correlations reveal multiple states with zero net magnetization for CsNdSe 2 . Both experiment and simulation strongly suggest CsNdSe 2 has the spin liquid ground state with effective spin-1/2. Application of a magnetic field can induce long-range antiferromagnetic ordering with the maximum transition temperature around 0.3 K, in further support of the zero-field spin liquid state.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic anisotropy in ferromagnetic CrI 3

We use neutron scattering to show that ferromagnetic (FM) phase transition in the two-dimensional (2D) honeycomb lattice CrI 3 is a weakly first order transition and controlled by spin-orbit coupling (SOC) induced magnetic anisotropy, instead of magnetic exchange coupling as in a conventional ferromagnet. With increasing temperature, the magnitude of magnetic anisotropy, seen as a spin gap at the Brillouin zone center, decreases in a power law fashion and vanishes at T C , while the in-plane and c-axis spin-wave stiffnesses associated with magnetic exchange couplings remain robust at T C . We also compare parameter regimes where spin waves in CrI 3 can be described by a Heisenberg Hamiltonian with Dzyaloshinskii-Moriya interaction or a Heisenberg-Kitaev Hamiltonian. These results suggest that the SOC induced magnetic anisotropy plays a dominant role in stabilizing the FM order in single layer 2D van der Waals ferromagnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Symmetry, microscopy and spectroscopy signatures of altermagnetism

The recent discovery of altermagnetism was in part motivated by the research of compensated magnets towards highly scalable spintronic technologies. Simultaneously, altermagnetism shares the anisotropic higher-partial-wave nature of ordering with unconventional superfluid phases, which have been at the forefront of research for the past several decades. These examples illustrate the interest in altermagnetism from a broad range of science and technology perspectives. Here we review the symmetry, microscopy and spectroscopy signatures of altermagnetism. We describe the spontaneously broken and retained symmetries that delineate altermagnetism as a distinct phase of matter with d-, g- or i-wave compensated collinear spin ordering. In materials ranging from weakly interacting metals to strongly correlated insulators, the microscopic crystal-structure realizations of the altermagnetic symmetries feature a characteristic ferroic order of anisotropic higher-partial-wave components of atomic-scale spin densities. These symmetry and microscopy signatures of altermagnetism are directly reflected in spin-dependent electronic spectra and responses. Here, we review salient band-structure features originating from the altermagnetic ordering, and from its interplay with spin–orbit coupling and topological phenomena. Throughout, we compare altermagnetism with traditional ferromagnetism and Néel antiferromagnetism, and with magnetic phases with symmetry-protected compensated non-collinear spin orders. We accompany the theoretical discussions with references to relevant experiments.

Jungwirth, Tomas [Czech Academy of Sciences, Pragu↗
DOE OSTI2020

Crossover between weak antilocalization and weak localization in few-layer W Te 2 : Role of electron-electron interactions

We report electron transport studies in an encapsulated few-layer WTe 2 at low temperatures and high magnetic fields. The magnetoconductance reveals a temperature-induced crossover between weak antilocalization and weak localization in the quantum diffusive regime. Here we show that the crossover clearly manifests coexistence and competition among several characteristic lengths, including the dephasing length, the spin-flip length, and the mean free path. In addition, low-temperature conductance increases logarithmically with the increase of temperature indicating an interplay of electron-electron interaction (EEI) and spin-orbit coupling (SOC). We demonstrate the existence and quantify the strengths of EEI and SOC which are considered to be responsible for gap opening in the quantum spin Hall state in WTe 2 at the monolayer limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗