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Results for “Natural orbitals”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Modification of the magneto-hydrodynamic equilibrium by the lower-hybrid wave driven fast electrons on the TST-2 spherical tokamak

Presence of a large population of fast particles may qualitatively modify the tokamak equilibrium from the one that can be described by standard magneto-hydrodynamics (MHD). The kinetic modification of the MHD equilibrium was studied for a lower-hybrid (LH) wave driven plasma on the TST-2 spherical tokamak. The analysis was performed using an equilibrium reconstruction method based on an extended MHD model that considers a two-component plasma of bulk MHD fluid and kinetic fast electrons. Scrape-off-layer current appeared naturally in the extended MHD analysis because of the finite electron orbit excursion from the flux surfaces. This reduced the bulk pressure contribution to the toroidal current substantially. Furthermore, the resulting poloidal flux profile was more consistent with that inferred from the Thomson scattering measurement.

extended magneto-hydrodynamics↗
DOE OSTI2025

Polaritonic quantum matter

Polaritons are quantum mechanical superpositions of photon states with elementary excitations in molecules and solids. The light–matter admixture causes a characteristic frequency-momentum dispersion shared by all polaritons irrespective of the microscopic nature of material excitations that could entail charge, spin, lattice or orbital effects. Polaritons retain the strong nonlinearities of their matter component and simultaneously inherit ray-like propagation of light. Polaritons prompt new properties, enable new opportunities for spectroscopy/imaging, empower quantum simulations and give rise to new forms of synthetic quantum matter. Here, we review the emergent effects rooted in polaritonic quasiparticles in a wide variety of their physical implementations. We present a broad portfolio of the physical platforms and phenomena of what we term polaritonic quantum matter. We discuss the unifying aspects of polaritons across different platforms and physical implementations and focus on recent developments in: polaritonic imaging, cavity electrodynamics and cavity materials engineering, topology and nonlinearities, as well as quantum polaritonics.

light–matter interaction↗
DOE OSTI2021

Strongly heat-assisted spin–orbit torque switching of a ferrimagnetic insulator

Ferrimagnetic insulators promise low-power and high-speed spintronic applications, thanks to their insulating nature and fast dynamics near compensation points. In a ferrimagnetic insulator/heavy metal heterostructure, we investigate field- and current-induced magnetization switching at various temperatures and observe distinct magnetization switching behaviors owing to spin-orbit torque (SOT) and heating effect. We have realized SOT switching across the magnetization compensation temperature and discovered that the SOT switching is strongly heat-assisted: the temperature is always above the compensation temperature while the SOT switching happens in our case. Moreover, we show that the SOT efficiency is strongly magnetization-dependent by characterizing the current dependence of SOT efficiency and explaining the anomalous SOT switching back phenomena in the presence of a titled external field. Our results reveal the critical role of Joule heating on the dynamics of magnetic insulators and pave the way for the application of spintronic devices based on magnetic insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Four no-go theorems on the existence of spin and orbital angular momentum of massless bosons

The past decades have seen substantial interest in the so-called orbital angular momentum (OAM) of light, driven largely by its diverse range of applications. However, there are fundamental theoretical issues with decomposing the angular momentum of massless particles, such as photons, into spin (SAM) and orbital angular momentum parts. While the angular momentum of massive particles has a natural splitting into the Wigner SAM and OAM, there are numerous proposed splittings for photons and no consensus about which is correct. Moreover, it has been shown that most of the proposed SAM and OAM operators do not satisfy the defining commutation relations of angular momentum operators and are thus not legitimate splittings. Here, we prove that it is generally impossible to split the total angular momentum operator of massless bosons, such as photons and gravitons, into spin and orbital parts. We prove two further generalizations of this result, showing that there are no SAM-OAM splittings even if (1) the SAM operator generates non-internal symmetries or (2) if one allows the SAM and OAM operators to generate non-SO(3) symmetries.

Chern numbers↗
DOE OSTI2020

Strong correlations and orbital texture in single-layer 1T-TaSe2

© 2020, The Author(s), under exclusive licence to Springer Nature Limited. Strong electron correlation can induce Mott insulating behaviour and produce intriguing states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the exploration of Mott systems in the two-dimensional limit. Here we report characterization of the local electronic properties of single- and few-layer 1T-TaSe2 via spatial- and momentum-resolved spectroscopy involving scanning tunnelling microscopy and angle-resolved photoemission. Our results indicate that electron correlation induces a robust Mott insulator state in single-layer 1T-TaSe2 that is accompanied by unusual orbital texture. Interlayer coupling weakens the insulating phase, as shown by reduction of the energy gap and quenching of the correlation-driven orbital texture in bilayer and trilayer 1T-TaSe2. This establishes single-layer 1T-TaSe2 as a useful platform for investigating strong correlation physics in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Expanded Analogs of Three‐Dimensional Lead‐Halide Hybrid Perovskites

Abstract Replacing the Pb−X octahedral building unit of A I PbX 3 perovskites (X=halide) with a pair of edge‐sharing Pb−X octahedra affords the expanded perovskite analogs: A II Pb 2 X 6 . We report seven members of this new family of materials. In 3D hybrid perovskites, orbitals from the organic molecules do not participate in the band edges. In contrast, the more spacious inorganic sublattice of the expanded analogs accommodates larger pyrazinium‐based cations with low‐lying π* orbitals that form the conduction band, substantially decreasing the band gap of the expanded lattice. The molecular nature of the conduction band allows us to electronically dope the materials by reducing the organic molecules. By synthesizing derivatives with A II =pyridinium and ammonium, we can isolate the contributions of the pyrazinium‐based orbitals in the band gap transition of A II Pb 2 X 6 . The organic‐molecule‐based conduction band and the inorganic‐ion‐based valence band provide an unusual electronic platform with localized states for electrons and more disperse bands for holes upon optical or thermal excitation.

Umeyama, Daiki↗
DOE OSTI2020

Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites

Replacing the Pb-X octahedral building unit of A I PbX 3 perovskites (X=halide) with a pair of edge-sharing Pb-X octahedra affords the expanded perovskite analogs: A II Pb 2 X 6 . We report seven members of this new family of materials. In 3D hybrid perovskites, orbitals from the organic molecules do not participate in the band edges. In contrast, the more spacious inorganic sublattice of the expanded analogs accommodates larger pyrazinium-based cations with low-lying π* orbitals that form the conduction band, substantially decreasing the band gap of the expanded lattice. The molecular nature of the conduction band allows us to electronically dope the materials by reducing the organic molecules. By synthesizing derivatives with AII=pyridinium and ammonium, we can isolate the contributions of the pyrazinium-based orbitals in the band gap transition of A II Pb 2 X 6 . The organic-molecule-based conduction band and the inorganic-ion-based valence band provide an unusual electronic platform with localized states for electrons and more disperse bands for holes upon optical or thermal excitation.

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

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

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

Electronic structure in a transition metal dipnictide TaAs 2

Abstract The family of transition-metal dipnictides has been of theoretical and experimental interest because this family hosts topological states and extremely large magnetoresistance (MR). Recently, T a A s 2 , a member of this family, has been predicted to support a topological crystalline insulating state. Here, by using high-resolution angle-resolved photoemission spectroscopy (ARPES), we reveal both closed and open pockets in the metallic Fermi surface (FS) and linearly dispersive bands on the ( 2 ‾ 01 ) surface, along with the presence of extreme MR observed from magneto-transport measurements. A comparison of the ARPES results with first-principles computations shows that the linearly dispersive bands on the measured surface of T a A s 2 are trivial bulk bands. The absence of symmetry-protected surface state on the ( 2 ‾ 01 ) surface indicates its topologically dark nature. The presence of open FS features suggests that the open-orbit fermiology could contribute to the extremely large MR of T a A s 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Scalable, ab initio protocol for quantum simulating SU($N$)×U(1) Lattice Gauge Theories

We propose a protocol for the scalable quantum simulation of SU(N)×U(1) lattice gauge theories with alkaline-earth like atoms in optical lattices in both one- and two-dimensional systems. The protocol exploits the combination of naturally occurring SU(N) pseudo-spin symmetry and strong inter-orbital interactions that is unique to such atomic species. A detailed ab initio study of the microscopic dynamics shows how gauge invariance emerges in an accessible parameter regime, and allows us to identify the main challenges in the simulation of such theories. We provide quantitative results about the requirements in terms of experimental stability in relation to observing gauge invariant dynamics, a key element for a deeper analysis on the functioning of such class of theories in both quantum simulators and computers.

Physics↗
DOE OSTI2020

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

Abstract Translation of chirality and asymmetry across structural motifs and length scales plays a fundamental role in nature, enabling unique functionalities in contexts ranging from biological systems to synthetic materials. Here, we introduce a structural chirality transfer across the organic–inorganic interface in two-dimensional hybrid perovskites using appropriate chiral organic cations. The preferred molecular configuration of the chiral spacer cations, R -(+)- or S -(−)-1-(1-naphthyl)ethylammonium and their asymmetric hydrogen-bonding interactions with lead bromide-based layers cause symmetry-breaking helical distortions in the inorganic layers, otherwise absent when employing a racemic mixture of organic spacers. First-principles modeling predicts a substantial bulk Rashba-Dresselhaus spin-splitting in the inorganic-derived conduction band with opposite spin textures between R - and S -hybrids due to the broken inversion symmetry and strong spin-orbit coupling. The ability to break symmetry using chirality transfer from one structural unit to another provides a synthetic design paradigm for emergent properties, including Rashba-Dresselhaus spin-polarization for hybrid perovskite spintronics and related applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An Orbital Basis Set for Double Photoionization of Atoms and Molecules

The ab initio theoretical treatment of one-photon double photoionization processes has been limited to atoms and diatomic molecules by the challenges posed by large grid-based representations of the double ionized continuum wave function. To provide a path for extensions to polyatomics, an energy-adapted orbital basis approach is demonstrated that reduces the dimensions of such representations and simultaneously allows larger time steps in time-dependent computational descriptions of double ionization. Additionally, an algorithm that exploits the diagonal nature of the two-electron integrals in the grid basis and dramatically accelerates the transformation between grid and orbital representations is presented. Excellent agreement between the present results and benchmark theoretical calculations is found for H – and Be atoms, as well as the hydrogen molecule, including for the triply differential cross sections that relate the angular distribution and energy sharing of all of the particles in the molecular frame.

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

Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models

Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 2 14 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10 -3 , which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.

42 ENGINEERING↗
DOE OSTI2021

SERENA: Particle Instrument Suite for Determining the Sun-Mercury Interaction from BepiColombo

The ESA-JAXA BepiColombo mission to Mercury will provide simultaneous measurements from two spacecraft, offering an unprecedented opportunity to investigate magnetospheric and exospheric particle dynamics at Mercury as well as their interactions with solar wind, solar radiation, and interplanetary dust. The particle instrument suite SERENA (Search for Exospheric Refilling and Emitted Natural Abundances) is flying in space on-board the BepiColombo Mercury Planetary Orbiter (MPO) and is the only instrument for ion and neutral particle detection aboard the MPO. It comprises four independent sensors: ELENA for neutral particle flow detection, Strofio for neutral gas detection, PICAM for planetary ions observations, and MIPA, mostly for solar wind ion measurements. SERENA is managed by a System Control Unit located inside the ELENA box. In the present paper the scientific goals of this suite are described, and then the four units are detailed, as well as their major features and calibration results. Finally, the SERENA operational activities are shown during the orbital path around Mercury, with also some reference to the activities planned during the long cruise phase.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Signatures of chiral superconductivity in rhombohedral graphene

Chiral superconductors are unconventional superconducting states that break time-reversal symmetry spontaneously and typically feature Cooper pairing at non-zero angular momentum. Such states may host Majorana fermions and provide an important platform for topological physics research and fault-tolerant quantum computing. Despite intensive search and prolonged studies of several candidate systems, chiral superconductivity has remained elusive so far. Here we report the discovery of robust unconventional superconductivity in rhombohedral tetralayer and pentalayer graphene without moiré superlattice effects. We observed two superconducting states in the gate-induced flat conduction bands with T c up to 300 mK and charge density n e down to 2.4 ×10 11 cm −2 in five devices. Spontaneous time-reversal-symmetry breaking (TRSB) owing to orbital motion of the electron is found and several observations indicate the chiral nature of these superconducting states, including: (1) in the superconducting state, R xx shows magnetic hysteresis in varying out-of-plane magnetic field B ⊥ —absent from all other superconductors; (2) the superconducting states are robust against in-plane magnetic field and are developed within a spin-polarized and valley-polarized quarter-metal (QM) phase; (3) the normal states show anomalous Hall signals at zero magnetic field and magnetic hysteresis. Here, we also observed a critical B ⊥ of 1.4 T, higher than any graphene superconductivity, which indicates a strong-coupling superconductivity close to the Bardeen–Cooper–Schrieffer (BCS)–Bose–Einstein condensate (BEC) crossover. Our observations establish a pure carbon material for the study of topological superconductivity, with the promise to explore Majorana modes and topological quantum computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Orbital selective band re-normalization induced Lifshitz transition in TiSe 2

A Lifshitz transition is a sudden change in Fermi surface topology, often linked to quantum phenomena, with major impact on transport and sometimes superconductivity. Here we demonstrate a Lifshitz transition in TiSe 2 using micro–angle-resolved photoemission spectroscopy. At low temperatures an electron pocket appears at the Brillouin-zone center, whereas at higher temperatures spectral weight from a hole-like valence band dominates the Fermi level. Unlike previously reported cases typically driven by rigid band shifts, in TiSe 2 an orbital-selective strong band renormalization induces the crossover near 160 K. This mechanism naturally explains the longstanding resistivity anomaly of TiSe 2 , which peaks around 160 K. Our results clarify its puzzling transport behavior and open avenues to investigate how periodic lattice distortions interact with strong electronic correlations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The COMBS Survey - II. Distinguishing the metal-poor bulge from the halo interlopers

The metal-poor stars in the bulge are important relics of the Milky Way’s formation history, as simulations predict that they are some of the oldest stars in the Galaxy. In order to determine if they are truly ancient stars, we must understand their origins. Currently, it is unclear if the metal-poor stars in the bulge ([Fe/H] < -1 dex) are merely halo interlopers, a unique accreted population, part of the boxy/peanut-shaped bulge, or a classical bulge population. In this work, we use spectra from the VLT/FLAMES spectrograph to obtain metallicity estimates using the Ca-II triplet of 473 bulge stars (187 of which have [Fe/H] < -1 dex), targeted using SkyMapper photometry. We also use Gaia DR2 data to infer the Galactic positions and velocities along with orbital properties for 523 stars. We employ a probabilistic orbit analysis and find that about half of our sample has a >50 percent probability of being bound to the bulge, and half are halo interlopers. We also see that the occurrence rate of halo interlopers increases steadily with decreasing metallicity across the full range of our sample (-3 < [Fe/H] < 0.5). Our examination of the kinematics of the confined compared to the unbound stars indicates the metal-poor bulge comprises at least two populations; those confined to the boxy/peanut bulge and halo stars passing through the inner galaxy. We conclude that an orbital analysis approach, as we have employed, is important to understand the composite nature of the metal-poor stars in the inner region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Spectroscopic Analysis of Milky Way Outer Halo Satellites: Aquarius II and Boötes II

In this paper, we present a chemical and kinematic analysis of two ultrafaint dwarf galaxies (UFDs), Aquarius II (Aqu II) and Boötes II (Boo II), using Magellan/IMACS spectroscopy. We present the largest sample of member stars for Boo II (12), and the largest sample of red giant branch members with metallicity measurements for Aqu II (eight). In both UFDs, over 80% of targets selected based on Gaia proper motions turned out to be spectroscopic members. In order to maximize the accuracy of stellar kinematic measurements, we remove the identified binary stars and RR Lyrae variables. For Aqu II, we measure a systemic velocity of -65.3 ± 1.8 km s-1 and a metallicity of [Fe/H] = $-2.57^{+0.17}_{-0.17}$. When compared with previous measurements, these values display a ~6 km s -1 difference in radial velocity and a decrease of 0.27 dex in metallicity. Similarly for Boo II, we measure a systemic velocity of $-130.4^{+1.4}_{-1.1}$ km s -1 , more than 10 km s -1 different from the literature, a metallicity almost 1 dex smaller at [Fe/H] = $-2.71^{+0.11}_{-0.10}$, and a velocity dispersion 3 times smaller at σ v hel = $2.9^{+1.6}_{-1.2}$km s -1 . Additionally, we derive systemic proper-motion parameters and model the orbits of both UFDs. Finally, we highlight the extremely dark-matter-dominated nature of Aqu II and compute the J-factor for both galaxies to aid searches of dark matter annihilation. Despite the small size and close proximity of Boo II, it is an intermediate target for the indirect detection of dark matter annihilation due to its low-velocity dispersion and corresponding low dark matter density.

79 ASTRONOMY AND ASTROPHYSICS↗