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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Updated resources for exploring experimentally-determined PDB structures and Computed Structure Models at the RCSB Protein Data Bank

The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB, RCSB.org), the US Worldwide Protein Data Bank (wwPDB, wwPDB.org) data center for the global PDB archive, provides access to the PDB data via its RCSB.org research-focused web portal. We report substantial additions to the tools and visualization features available at RCSB.org, which now delivers more than 227000 experimentally determined atomic-level three-dimensional (3D) biostructures stored in the global PDB archive alongside more than 1 million Computed Structure Models (CSMs) of proteins (including models for human, model organisms, select human pathogens, crop plants and organisms important for addressing climate change). In addition to providing support for 3D structure motif searches with user-provided coordinates, new features highlighted herein include query results organized by redundancy-reduced Groups and summary pages that facilitate exploration of groups of similar proteins. Newly released programmatic tools are also described, as are enhanced training opportunities.

Burley, Stephen K.↗
DOE OSTI2025

Impact of structural distortions on the correlated electronic structure of orbital-selective Mott insulating Na 3 ⁢Co 2 ⁢SbO 6 under strain

Na 3 Co 2 SbO 6 is a promising candidate to realize the Kitaev spin liquid phase since the large Kitaev spin exchange interaction is tunable via the change in electronic structure, such as the trigonal crystal field splitting (Δ TCF ). Here, in this study, we show that the uncorrelated electronic structure of Na 3 Co 2 SbO 6 is rather insensitive to the strain effect due to the low crystal symmetry accompanied by oxygen displacements and the presence of Sb s orbitals. Using density functional theory plus dynamical mean field theory, we find that the correlated electronic structure of Na 3 Co 2 SbO 6 is an orbital-selective Mott insulating state where the trigonal a 1g orbital is insulating due to the nearly full occupation, while other d orbitals behave as typical Mott insulators, resulting in the effective tunability of Δ TCF under the strain effect. The sign change of Δ TCF can occur as the in-plane tensile strain is applied, and the Kitaev spin liquid phase could possibly be realized due to the strongly suppressed Δ TCF under tensile strain. Our results show that the local Co-site symmetry and dynamical correlation effects will play an important role in engineering the novel magnetic phase in this and related materials.

Nguyen, Nam [Univ. of Illinois, Chicago, IL (Unite↗
DOE OSTI2014

Microscopic model for intersubband gain from electrically pumped quantum-dot structures

We study theoretically the performance of electrically pumped self-organized quantum dots as a gain material in the mid-infrared range at room temperature. We analyze an AlGaAs/InGaAs based structure composed of dots-in-a-well sandwiched between two quantum wells. We numerically analyze a comprehensive model by combining a many-particle approach for electronic dynamics with a realistic modeling of the electronic states in the whole structure. We investigate the gain both for quasi-equilibrium conditions and current injection. We find, comparing different structures, that steady-state gain can only be realized by an efficient extraction process, which prevents an accumulation of electrons in continuum states, that make the available scattering pathways through the quantum-dot active region too fast to sustain inversion.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Magnetic structure of NiS 2 - x Se x

NiS 2-2x Se x is revisited to determine the magnetic structure using neutron diffraction and magnetic representational analysis. Upon cooling, the insulating parent compound, NiS 2 , becomes antiferromagnetic with two successive magnetic transitions. The first transition (M1) occurs at T N similar to 39 K with Γ 1 Ψ 1 symmetry and a magnetic propagation vector of k = (000). The second transition (M2) occurs at T N similar to 30 K with k = (0.5,0.5,0.5) and a Γ 1 Ψ 2 symmetry with face-centered translations, giving rise to four possible magnetic domains. With doping, the system become smetallic. The transition to the M2 state is suppressed prior to x = 0.4 while the M1 state persists. The M1 magnetic structure gradually vanishes by x similar to 0.8 at a lower concentration than previously reported. The details of the magnetic structures are provided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fermi arc electronic structure and Chern numbers in the type-II Weyl semimetal candidate Mo x W 1 - x Te 2

It has recently been proposed that electronic band structures in crystals can give rise to a previously overlooked type of Weyl fermion, which violates Lorentz invariance and, consequently, is forbidden in particle physics. It was further predicted that Mo x W 1 - x Te 2 may realize such a type-II Weyl fermion. Here, we first show theoretically that it is crucial to access the band structure above the Fermi level ε F to show a Weyl semimetal in Mo x W 1 - x Te 2 . Then, we study Mo x W 1 - x Te 2 by pump-probe ARPES and we directly access the band structure > 0.2 eV above ε F in experiment. By comparing our results with ab initio calculations, we conclude that we directly observe the surface state containing the topological Fermi arc. We propose that a future study of Mo x W 1 - x Te 2 by pump-probe ARPES may directly pinpoint the Fermi arc. Our work sets the stage for the experimental discovery of the first type-II Weyl semimetal in Mo x W 1 - x Te 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper]

Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results are in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Electronic structures of C u 2 O , C u 4 O 3 , and CuO: A joint experimental and theoretical study

We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu 2 O, CuO, and the metastable mixed-valence oxide Cu 4 O 3 . The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu 4 O 3 ) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu 4 O 3 , respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Magnetic structure and excitation spectrum of the hyperhoneycomb Kitaev magnet β – Li 2 IrO 3

We present a theoretical study of the static and dynamical properties of the three-dimensional, hyperhoneycomb Kitaev magnet β–Li 2 IrO 3 . We argue that the observed incommensurate order can be understood in terms of a long-wavelength twisting of a nearby commensurate period-3 state, with the same key qualitatively features. The period-3 state shows very different structure when either the Kitaev interaction K or the off-diagonal exchange anisotropy Γ is dominant. A comparison of the associated static spin structure factors with reported scattering experiments in zero and finite fields gives strong evidence that β–Li 2 IrO 3 lies in the regime of dominant Kitaev coupling, and that the Heisenberg exchange J is much weaker than both K and Γ. Furthermore, our predictions for the magnon excitation spectra, the dynamical spin structure factors, and their polarization dependence provide additional distinctive fingerprints that can be checked experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Direct Observation of Quark-Hadron Duality in the Free Neutron {ital F}{sub 2} Structure Function

Using the recently published data from the BONuS(Barely Off-shell Nucleon Structure) experiment at Jefferson Lab, which utilized a spectator tagging technique to extract the inclusive electron-free neutron scattering cross section, we obtain the first direct observation of quark-hadron duality in the neutron F-2 structure function. The data are used to reconstruct the lowest few (N = 2, 4, and 6) moments of F-2 in the three prominent nucleon resonance regions, as well as the moments integrated over the entire resonance region. Comparison with moments computed from global parametrizations of parton distribution functions suggest that quark-hadron duality holds locally for the neutron in the second and third resonance regions down to Q(2) approximate to 1 GeV2, with violations possibly up to 20% observed in the first resonance region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Structure of Ne 20 states in resonance O 16 + α elastic scattering

Background: The nuclear structure of the cluster bands in 20 Ne presents a challenge for different theoretical approaches. It is especially difficult to explain the broad 0 + , 2 + states at 9 MeV excitation energy. Simultaneously, it is important to obtain more reliable experimental data for these levels in order to quantitatively assess the theoretical framework. Purpose: To obtain new data on 20 Ne α- cluster structure. Method: Thick target inverse kinematics technique was used to study the 16 O+α resonance elastic scattering and the data were analyzed using an R matrix approach. The 20 Ne spectrum, the cluster and nucleon spectroscopic factors were calculated using cluster-nucleon configuration interaction model (CNCIM). Results: We determined the parameters of the broad resonances in 20 Ne: 0 + level at 8.77 ± 0.150 MeV with a width of 750 $^{+500}_{-220}$ keV; 2 + level at 8.75 ± 0.100 MeV with the width of 695 ± 120 keV; the width of 9.48 MeV level of 65 ± 20 keV and showed that 9.19 MeV, 2 + level (if exists) should have width ≤ 10 keV. The detailed comparison of the theoretical CNCIM predictions with the experimental data on cluster states was made. Conclusions: Our experimental results by the TTIK method generally confirm the adopted data on α-cluster levels in 20 Ne. The CNCIM gives a good description of the 20 Ne positive parity states up to an excitation energy of ~7 MeV, predicting reasonably well the excitation energy of the states and their cluster and single particle properties. At higher excitations, the qualitative disagreement with the experimentally observed structure is evident, especially for broad resonances.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗