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At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

[Fe 4 S 4 ] cubane in sulfite reductases: new insights into bonding properties and reactivity

The dissimilatory sulfite reductase enzyme has very characteristic active site where the substrate binds to an iron site, ligated by a siroheme macrocycle and a thiol directly connected to a [Fe 4 S 4 ] cluster. This arrangement gives the enzyme remarkable efficiency in reducing sulfite and nitrite all the way to hydrogen sulfide and ammonia. For the first time we present a theoretical study where substrate binding modalities and activation are elucidated using active site models containing proton supply side chains and the [Fe 4 S 4 ] cluster. Density functional theory (DFT) was deployed in conjunction with the energy decomposition scheme (as implemented in AMS), the quantum theory of atoms in molecules (QTAIM), and conceptual DFT (cDFT) descriptors. We quantified the role of the electrostatic interactions inside the active site created by the side chains as well as the influence of the [Fe4S4] cluster on the substrate binding. Furthermore, using conceptual DFT results we shed light of the activation process, thus, laying foundation for further mechanistic studies. We found that the bonding of the ligands to the iron complex is dominated by electrostatic interactions, but the presence of the [Fe 4 S 4 ] cubane leads to substantial changes in electronic interaction. The spin state of the cubane, however, affects the binding energy only marginally. The conceptual DFT results show that the presence of the [Fe 4 S 4 ] cubane affects the reactivity of the active site as it is involved in electron transfer. This is corroborated by an increase in the electrophilicity index, thus making the active site more prone to react with the ligands. The interaction energies between the ligand and the siroheme group are also increased upon the presence of the cubane group, thus, suggesting that the siroheme group is not an innocent spectator but plays an active role in the reactivity of the dSIR active site.

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

Thermal conductivity and theory of inelastic scattering of phonons by collective fluctuations

We study the intrinsic scattering of phonons by a general quantum degree of freedom, i.e., a fluctuating “field” Q, which may have completely general correlations, restricted only by unitarity and translational invariance. From the induced scattering rates, generalizing the model studied in a companion paper [Mangeolle et al., Phys. Rev. X 12, 041031 (2022)], we obtain the consequences on the thermal conductivity tensor of the phonons. We confirm that, even within our generalized model, the off-diagonal scattering rates involve a minimum of three- to four-point correlation functions of the Q fields, and we discuss the “semiclassical” versus “quantum” nature of all contributions. We obtain general and explicit forms for these correlations which isolate the contributions to the Hall conductivity, and we provide a general discussion of the implications of symmetry and equilibrium; this elaborates on, and extends, the results of Mangeolle et al. [Phys. Rev. X 12, 041031 (2022)]. We also extend the discussion and evaluation of these two- (diagonal scattering) and four-point correlation functions, and hence the thermal transport, for the illustrative example of an ordered two-dimensional antiferromagnet, where the Q field is a composite of magnon operators arising from spin-lattice coupling, and confirm numerically that the results, while satisfying all the necessary symmetry restrictions, lead to nonvanishing scattering and Hall effects. In particular, we investigate, both analytically and numerically, the dependence of such intrinsic scattering on a crucial parameter—the magnon to phonon velocity ratio v. We in particular confirm that within some range of v of order 1 the skew-scattering mechanism leads to comparable thermal Hall conductivity for thermal currents within and normal to the plane of the antiferromagnetism, and we discover that the temperature scaling of the longitudinal conductivity displays a threshold effect and a nonuniversal, continuous variation of the scaling exponent with v.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Toward Full Configuration Interaction for Transition-Metal Complexes

In this work, an efficacious approximation to full configuration interaction (FCI) is adapted to calculate singlet-triplet gaps for transition-metal complexes. This strategy, incremental FCI (iFCI), uses a many-body expansion to systematically add correlation to a simple reference wave function and therefore achieves greatly reduced computational costs compared to FCI. iFCI through the 3-body expansion is demonstrated on four model transition-metal complexes involving the metals Zn, V, and Cu. Screening techniques to increase the computational efficiency of iFCI are proposed and tested, showing reduction in the number of 3-body terms by more than 90% with controlled errors. The largest complex treated by iFCI has 142 valence electrons, all of which are correlated among the full set of 444 active orbitals. Computed spin gaps approach experimental results for the four complexes, though room for improvement remains.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Bootstrap Principle for the Spectrum and Scattering of Strings

We show that the Veneziano amplitude of string theory is the unique solution to an analytically solvable bootstrap problem. Uniqueness follows from two assumptions: faster than power-law falloff in high-energy scattering and the existence of some infinite sequence in momentum transfer at which higher-spin exchanges cancel. The string amplitude—including the mass spectrum—is an output of this bootstrap. If the amplitude merely vanishes at high energies, the solution is a three-parameter family containing the Veneziano, Coon, and hypergeometric amplitudes, and more.

Field & string theory models & techniques↗
DOE OSTI2025

Photoproduction of K 0 S Pairs at GlueX

We present an study of the ¿¿ ¿ ¿0 ¿¿0 ¿¿ channel measured by the GlueX experiment. This channel selects for resonances with ¿¿¿ = even++ quantum numbers (the ¿0, ¿2, ¿0, and ¿2 light, flavorless mesons) and potentially contains contributions from the lightest scalar glueball (¿0). Data from the 2017, 2018, and 2020 run periods are used to perform a mass independent (binned) partial-wave analysis to distinguish spin states. Due to the polarized photon beam at GlueX, we are also able to extract reflectivity amplitudes for the first time in this channel. Additionally, we perform mass-dependent partial-wave analyses using a fixed ¿-matrixparameterization to attempt a determination of the relative contribution of each res onance, and we present a guided initialization method which facilitates navigation through a parameter space with many local minima. These mass-dependent fits are a proof-of-concept in using fixed ¿-matrix models constrained by other experiments to measure photoproduc tion amplitudes for overlapping states which may only differ by isospin, a property which cannot be distinguished in this channel.

Hoffman, Nathaniel [Carnegie Mellon University]↗
DOE OSTI2023

Magnetic molecular orbitals in MnSi

A large body of knowledge about magnetism is attained from models of interacting spins, which usually reside on magnetic ions. Proposals beyond the ionic picture are uncommon and seldom verified by direct observations in conjunction with microscopic theory. Here, using inelastic neutron scattering to study the itinerant near-ferromagnet MnSi, we find that the system’s fundamental magnetic units are interconnected, extended molecular orbitals consisting of three Mn atoms each rather than individual Mn atoms. This result is further corroborated by magnetic Wannier orbitals obtained by ab initio calculations. It contrasts the ionic picture with a concrete example and presents an unexplored regime of the spin waves where the wavelength is comparable to the spatial extent of the molecular orbitals. Our discovery brings important insights into not only the magnetism of MnSi but also a broad range of magnetic quantum materials where structural symmetry, electron itinerancy, and correlations act in concert.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Atomic arrangements in an amorphous CoFeB ribbon extracted via an analysis of radial distribution functions

Here we discuss the atomic structure of amorphous ferromagnetic FeCoB alloys, which are used widely in spintronics applications. Specifically, we obtain the pair-distribution functions for various atomic pairs based on high-energy x-ray diffraction data taken from an amorphous Co 20 Fe 61 B 19 specimen. We start our reverse Monte Carlo cycles to determine the disordered structure with a two-phase model in which a small amount of cobalt is mixed with Fe 23 B 6 as a second phase. The structure of the alloy is found to be heterogeneous, where the boron atoms drive disorder through the random occupation of the atomic network. Our analysis also indicates the presence of small cobalt clusters that are embedded in the iron matrix and percolating the latter throughout the structure. This morphology can explain the enhanced spin polarization observed in amorphous magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Interfacial spin–orbit torques

Spin–orbit torques offer a promising mechanism for electrically controlling magnetization dynamics in nanoscale heterostructures. While spin–orbit torques occur predominately at interfaces, the physical mechanisms underlying these torques can originate in both the bulk layers and at interfaces. Classifying spin–orbit torques based on the region that they originate in provides clues as to how to optimize the effect. While most bulk spin–orbit torque contributions are well studied, many of the interfacial contributions allowed by symmetry have yet to be fully explored theoretically and experimentally. To facilitate progress, we review interfacial spin–orbit torques from a semiclassical viewpoint and relate these contributions to recent experimental results. In this study, we show the relationship between different interface transport parameters within the same model. For charges and spins flowing perpendicular to the interface, interfacial spin–orbit coupling both modifies the mixing conductance of the magnetoelectronic circuit theory and gives rise to spin memory loss. For in-plane electric fields, interfacial spin–orbit coupling gives rise to torques described by spin–orbit filtering, spin swapping, and precession. In addition, these same interfacial processes generate spin currents that flow into the non-magnetic layer. For in-plane electric fields in trilayer structures, the spin currents generated at the interface between one ferromagnetic layer and the non-magnetic spacer layer can propagate through the non-magnetic layer to produce novel torques on the other ferromagnetic layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Neutron Valence Structure from Nuclear Deep Inelastic Scattering

Mechanisms of spin-flavor SU(6) symmetry breaking in Quantum Chromodynamics (QCD) are studied via an extraction of the free neutron structure function from a global analysis of deep inelastic scattering (DIS) data on the proton and on nuclei from $A = 2$ (deuterium) to 208 (lead). Modification of the structure function of nucleons bound in atomic nuclei (known as the EMC effect) are consistently accounted for within the framework of a universal modification of nucleons in short-range correlated (SRC) pairs. Our extracted neutron-to-proton structure function ratio $F_2^n/F_2^p$ becomes constant for $x_B \ge 0.6$, equalling $0.47 \pm 0.04$ as $x_B \rightarrow 1$, in agreement with theoretical predictions of perturbative QCD and the Dyson Schwinger equation, and in disagreement with predictions of the Scalar Diquark dominance model. Finally, we also predict $F_2^{^3\mathrm{He}}/F_2^{^3\mathrm{H}}$, recently measured, yet unpublished, by the MARATHON collaboration, the nuclear correction function that is needed to extract $F_2^n/F_2^p$ from $F_2^{^3\mathrm{He}}/F_2^{^3\mathrm{H}}$, and the theoretical uncertainty associated with this extraction.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Spin structures and baby universes

We extend a 2d topological model of the gravitational path integral to include sums over spin structure, corresponding to Neveu-Schwarz (NS) or Ramond (R) boundary conditions for fermions. This path integral corresponds to a correlator of boundary creation operators on a non-trivial baby universe Hilbert space, and vanishes when the number of R boundaries is odd. This vanishing implies a non-factorization of the correlator, which necessitates a dual interpretation of the bulk path integral in terms of a product of partition functions (associated to NS boundaries) and Witten indices (associated to R boundaries), averaged over an ensemble of theories with varying Hilbert space dimension and different numbers of bosonic and fermionic states. We also consider a model with End-of-the-World (EOW) branes, for which the dual ensemble then includes a sum over randomly chosen fermionic and bosonic states. We propose two modifications of the bulk path integral which restore an interpretation in a single dual theory: (i) a geometric prescription where we add extra boundaries with a sum over their spin structures, and (ii) an algebraic prescription involving “spacetime D-branes”. We extend our ideas to Jackiw-Teitelboim gravity, and propose a dual description of a single unitary theory with spin structure in a system with eigenbranes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic spectra with paramagnon fractionalization in the single-band Hubbard model

We examine spectral properties of a recently proposed theory of the intermediate temperature pseudogap metal phase of the cuprates. We show that this theory can be obtained from the familiar paramagnon theory of nearly antiferromagnetic metals by fractionalizing the paramagnon into two “hidden” layers of S = 1 / 2 spins. The first hidden layer of spins hybridizes with the electrons as in a Kondo lattice heavy Fermi liquid, whereas the second hidden layer of spins forms a spin liquid with fractionalized spinon excitations. Here, we compute the imaginary part of the electronic self-energy induced by the spinon excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Model-independent predictions for decays of double-heavy hadrons into pairs of heavy hadrons

Double-heavy hadrons can decay into pairs of heavy hadrons through transitions from confining Born-Oppenheimer potentials to heavy-hadron-pair potentials with the same Born-Oppenheimer quantum numbers. The states of the double-heavy hadron are constrained by a Born-Oppenheimer exclusion principle from the identical heavy quarks. The states of a pair of identical heavy hadrons are constrained by exclusion principles from identical particles. The transitions are also constrained by conservation of angular momentum and parity. From these constraints, we derive model-independent selection rules for decays of double-heavy hadrons into pairs of heavy hadrons. The coupling potentials are expressed as sums of products of Born-Oppenheimer transition amplitudes and angular-momentum coefficients. If there is a single dominant Born-Oppenheimer transition amplitude, it factors out of the coupling potentials between double-heavy hadrons in the same Born-Oppenheimer multiplet and pairs of heavy hadrons in specific heavy-quark-spin-symmetry multiplets and out of the corresponding partial decay rates. As examples, we discuss the Born-Oppenheimer potentials and multiplets for conventional double-heavy baryons and for double-heavy tetraquark mesons. We also discuss the relative partial decay rates for conventional double-heavy baryons into pairs of heavy hadrons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

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

Imaging real-space flat band localization in kagome magnet FeSn

Kagome lattices host flat bands due to their frustrated lattice geometry, which leads to destructive quantum interference of electron wave functions. Here, we report imaging of the kagome flat band localization in real-space using scanning tunneling microscopy. We identify both the Fe 3 Sn kagome lattice layer and the Sn 2 honeycomb layer with atomic resolution in kagome antiferromagnet FeSn. On the Fe 3 Sn lattice, at the flat band energy determined by the angle resolved photoemission spectroscopy, tunneling spectroscopy detects an unusual state localized uniquely at the Fe kagome lattice network. We further show that the vectorial in-plane magnetic field manipulates the spatial anisotropy of the localization state within each kagome unit cell. Our results are consistent with the real-space flat band localization in the magnetic kagome lattice. We further discuss the magnetic tuning of flat band localization under the spin–orbit coupled magnetic kagome lattice model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamics and magnetism in the two-dimensional to three-dimensional crossover of the Hubbard model

The realization of antiferromagnetic (AF) correlations in ultracold fermionic atoms on an optical lattice is a significant achievement. Experiments have been carried out in one, two, and three dimensions, and have also studied anisotropic configurations with stronger tunneling in some lattice directions. Such anisotropy is relevant to the physics of cuprate superconductors and other strongly correlated materials. Moreover, this anisotropy might be harnessed to enhance AF order. Here we numerically investigate, using the determinant quantum Monte Carlo method, a simple realization of anisotropy in the three-dimensional (3D) Hubbard model in which the tunneling between planes, $t_⊥$, is unequal to the intraplane tunneling $\textit{t}$. This model interpolates between the three-dimensional isotropic ($t_⊥ = t$) and two-dimensional (2D;$t_⊥$ = 0) systems. In this work, we show that at fixed interaction strength to tunneling ratio ($\textit{U/t}$), anisotropy can enhance the magnetic structure factor relative to both 2D and 3D results. However, this enhancement occurs at interaction strengths below those for which the Néel temperature $T_{\text{Néel}}$ is largest, in such a way that the structure factor cannot be made to exceed its value in isotropic 3D systems at the optimal $\textit{U/t}$. We characterize the 2D-3D crossover in terms of the magnetic structure factor, real space spin correlations, number of doubly occupied sites, and thermodynamic observables. An interesting implication of our results stems from the entropy's dependence on anisotropy. As the system evolves from 3D to 2D, the entropy at a fixed temperature increases. Correspondingly, at fixed entropy, the temperature will decrease going from 3D to 2D. This suggests a cooling protocol in which the dimensionality is adiabatically changed from 3D to 2D.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Angularly quantized spin rotations in hexagonal LuMnO 3

Optical control of the spin degree of freedom is often desired in application of the spin technology. Here we report spin-rotational excitations observed through inelastic light scattering of the hexagonal LuMnO 3 in the antiferromagnetically (AFM) ordered state. We propose a model based on the spin–spin interaction Hamiltonian associated with the spin rotation of the Mn ions, and find that the spin rotations are angularly quantized by 60°, 120°, and 180°. Angular quantization is considered to be a consequence of the symmetry of the triangular lattice of the Mn-ion plane in the hexagonal LuMnO 3 . These angularly-quantized spin excitations may be pictured as isolated flat bubbles in the sea of the ground state, which may lead to high-density information storage if applied to spin devices. Optically pumped and detected spin-excitation bubbles would bring about the advanced technology of optical control of the spin degree of freedom in multiferroic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Polarized QED cascades

By taking the spin and polarization of the electrons, positrons and photons into account in the strong-field QED processes of nonlinear Compton emission and pair production, we find that the growth rate of QED cascades in ultra-intense laser fields can be substantially reduced. While this means that fewer particles are produced, we also found them to be highly polarized. We further find that the high-energy tail of the particle spectra is polarized opposite to that expected from Sokolov–Ternov theory, which cannot be explained by just taking into account spin-asymmetries in the pair production process, but results significantly from 'spin-straggling'. We employ a kinetic equation approach for the electron, positron and photon distributions, each of them spin/polarization-resolved, with the QED effects of photon emission and pair production modelled by a spin/polarization dependent Boltzmann-type collision operator. For photon-seeded cascades, depending on the photon polarization, we find an excess or a shortage of particle production in the early stages of cascade development, which provides a path towards a controlled experiment. Throughout this paper we focus on rotating electric field configuration, which represent an idealized model and allows for a straightforward interpretation of the observed effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Single-Shot Readout and Weak Measurement of a Tin-Vacancy Qubit in Diamond

The negatively charged tin-vacancy center in diamond (SnV − ) is an emerging platform for building the next generation of long-distance quantum networks. This is due to the SnV − ’s favorable optical and spin properties including bright emission, insensitivity to electronic noise, and long spin coherence times at temperatures above 1 K. Here, we demonstrate measurement of a single SnV − electronic spin with a single-shot readout fidelity of 87.4%, which can be further improved to 98.5% by conditioning on multiple readouts. In the process, we develop understanding of the relationship between strain, magnetic field, spin readout, and microwave spin control. We show that high-fidelity readout is compatible with rapid microwave spin control, demonstrating a favorable parameter regime for use of the SnV − center as a high-quality spin-photon interface. Finally, we use weak quantum measurement to study measurement-induced dephasing; this illuminates the fundamental interplay between measurement and decoherence in quantum mechanics, and provides a universal method to characterize the efficiency of color-center spin readout. Taken together, these results overcome an important hurdle in the development of the SnV − -based quantum technologies and, in the process, develop techniques and understanding broadly applicable to the study of solid-state quantum emitters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗