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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Local structural effects in Sr 3 NiRhO 6 across magnetic transitions

Here, we investigate the temperature dependence of the structural parameters of quasi-one-dimensional Sr 3 NiRhO 6 across the region of magnetic phase transitions using Ni K-edge and Sr K-edge x-ray absorption spectroscopy (XAS). The features in the x-ray absorption near-edge region are identified using multiple scattering calculations. The temperature-dependent extended x-ray absorption fine structure (EXAFS) studies show that the setting of the intra-chain super exchange interaction starts at ~200 K, which is well above the first transition temperature (45 K) revealed by magnetic susceptibility studies. The onset of the inter-chain super–super exchange interaction appears to be at ~125 K. Interestingly, the role played by direct exchange interaction between the Ni 3d and Rh 4d states in stabilising the magnetic interaction is less significant. The present results shed light on the generic features exhibited by isostructural compounds and may help in identifying the magnetic exchange pathways useful for understanding the unusual properties exhibited by such compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Quantum decimation in Hilbert space: Coarse graining without structure

We introduce a technique to coarse grain quantum states in a finite-dimensional Hilbert space. Our method is distinguished from other approaches by not relying on structures such as a preferred factorization of Hilbert space or a preferred set of operators (local or otherwise) in an associated algebra. Rather, we use the data corresponding to a given set of states, either specified independently or constructed from a single state evolving in time. Our method is based on principle component analysis (PCA), and the resulting coarse-grained quantum states live in a lower-dimensional Hilbert space whose basis is defined using the underlying (isometric embedding) transformation of the set of fine-grained states we wish to coarse grain. Physically, the transformation can be interpreted to be an “entanglement coarse-graining” scheme that retains most of the global, useful entanglement structure of each state, while needing fewer degrees of freedom for its reconstruction. This scheme could be useful for efficiently describing collections of states whose number is much smaller than the dimension of Hilbert space, or a single state evolving over time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Magnetic structures and interplay between rare-earth Ce and Fe magnetism in single-crystal CeFeAsO

Neutron and synchrotron resonant x-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in a CeFeAsO single crystal. The RXMS of magnetic reflections at the Ce L II edge shows a magnetic transition that is specific to the Ce antiferromagnetic long-range ordering at T Ce ≈ 4 K with short-range Ce ordering above T Ce , whereas neutron diffraction measurements of a few magnetic reflections indicate a transition at T*≈ 12 K with an unusual order parameter. Detailed order-parameter measurements on several magnetic reflections by neutrons show a weak anomaly at 4 K that we associate with the Ce ordering. The successive transitions at T Ce and T* can also be clearly identified by two anomalies in heat capacity and resistivity measurements. The higher transition temperature at T*≈ 12 K is mainly ascribed to Fe spin reorientation transition, below which Fe spins rotate uniformly and gradually in the ab plane. The Fe spin reorientation transition and short-range Ce ordering above T Ce reflect the strong Fe-Ce couplings prior to long-range ordering of the Ce. The evolution of the intricate magnetic structures in CeFeAsO going through T* and T Ce is proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dirac metal to topological metal transition at a structural phase change in Au 2 Pb and prediction of Z 2 topology for the superconductor

Three-dimensionalDirac semimetals (DSMs) arematerials that have masslessDirac electrons and exhibit exotic physical properties. It has been suggested that structurally distorting a DSM can create a topological insulator but this has not yet been experimentally verified. Furthermore, Majorana fermions have been theoretically proposed to exist inmaterials that exhibit both superconductivity and topological surface states. Herewe showthat the cubic Laves phase Au2Pb has a bulk Dirac cone that is predicted to gap on cooling through a structural phase transition at 100 K. The low temperature phase can be assigned a Z(2) = -1 topological index, and this phase becomes superconducting below 1.2 K. These characteristics make Au2Pb a unique platform for studying the transition between bulk Dirac electrons and topological surface states as well as studying the interaction of superconductivity with topological surface states, combining many different properties of emergent materials-superconductivity, bulk Dirac electrons, and a topologically nontrivial Z(2) invariant.

Schoop, Leslie M.↗
DOE OSTI2016

Lattice dynamics and the nature of structural transitions in organolead halide perovskites

Organolead halide perovskites are a family of hybrid organic-inorganic compounds whose remarkable optoelectronic properties have been under intensive scrutiny in recent years. Here we use inelastic x-ray scattering to study low-energy lattice excitations in single crystals of methylammonium lead iodide and bromide perovskites. Our findings confirm the displacive nature of the cubic-to-tetragonal phase transition, which is further shown, using neutron and x-ray diffraction, to be close to a tricritical point. Lastly, we detect quasistatic symmetry-breaking nanodomains persisting well into the high-temperature cubic phase, possibly stabilized by local defects. These findings reveal key structural properties of these materials, and also bear important implications for carrier dynamics across an extended temperature range relevant for photovoltaic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Three-dimensional nature of the band structure of ZrTe 5 measured by high-momentum-resolution photoemission spectroscopy [3D nature ZrTe 5 band structure measured by high-momentum-resolution photoemission spectroscopy]

Here, we have performed a systematic high-momentum-resolution photoemission study on ZrTe 5 using 6-eV photon energy. We have measured the band structure near the Γ point, and quantified the gap between the conduction and valence band as 18 ≤ Δ ≤ 29 meV. We have also observed photon-energy-dependent behavior attributed to final-state effects and the three-dimensional (3D) nature of the material's band structure. Our interpretation indicates the gap is intrinsic and reconciles discrepancies on the existence of a topological surface state reported by different studies. The existence of a gap suggests that ZrTe 5 is not a 3D strong topological insulator nor a 3D Dirac semimetal. Therefore, our experiment is consistent with ZrTe 5 being a 3D weak topological insulator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electric field dependent local structure of ( K x N a 1 - x ) 0.5 B i 0.5 Ti O 3

The in situ x-ray pair-distribution function (PDF) characterization technique has been used to study the behavior of (K x Na 1–x ) 0.5 Bi 0.5 TiO 3 , as a function of electric field. As opposed to conventional x-ray Bragg diffraction techniques, PDF is sensitive to local atomic displacements, detecting local structural changes at the angstrom to nanometer scale. Several field-dependent ordering mechanisms can be observed in x = 0.15, 0.18 and at the morphotropic phase boundary composition x = 0.20. X-ray total scattering shows suppression of diffuse scattering with increasing electric-field amplitude, indicative of an increase in structural ordering. Analysis of PDF peaks in the 3–4-Å range shows ordering of Bi-Ti distances parallel to the applied electric field, illustrated by peak amplitude redistribution parallel and perpendicular to the electric-field vector. A transition from < 110 > to < 112 >-type off-center displacements of Bi relative to the neighboring Ti atoms is observable with increasing x. Analysis of PDF peak shift with electric field shows the effects of Bi-Ti redistribution and onset of piezoelectric lattice strain. Furthermore, the combination of these field-induced ordering mechanisms is consistent with local redistribution of Bi-Ti distances associated with domain reorientation and an overall increase in order of atomic displacements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electronic structure and surface properties of MgB 2 (0001) upon oxygen adsorption [Electronic structure and surface properties of MgB2: oxygen adsorption on MgB2(0001)]

Here, we use density-functional theory to investigate the bulk and surface properties of MgB 2 . The unique bonding structure of MgB 2 is investigated by Bader's atoms-in-molecules, charge density difference, and occupancy projected band structure analyses. Oxygen adsorption on the charge-depleted surfaces of MgB 2 is studied by a surface potential energy mapping method, reporting a complete map including low-symmetry binding sites. The B-terminated MgB 2 (0001) demonstrates reconstruction of the graphenelike B layer, and the reconstructed geometry exposes a threefold site of the subsurface Mg, making it accessible from the surface. Detailed reconstruction mechanisms are studied by simulated annealing method based on ab initio molecular dynamics and nudged elastic band calculations. The surface clustering of B atoms significantly modifies the B 2p states to occupy low energy valence states. The present paper emphasizes that a thorough understanding of the surface phase may explain an apparent inconsistency in the experimental surface characterization of MgB 2 . Furthermore, these results suggest that the surface passivation can be an important technical challenge when it comes to development of a superconducting device using MgB 2 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Geometry and electronic structure of iridium adsorbed on graphene

We report investigation of the geometry and electronic structure of iridium atoms adsorbed onto graphene through a combined experimental and theoretical study. Ir atoms were deposited onto a flake of graphene on a Pt(111) surface and found to form clusters even at low temperatures. The areal density of the observed clusters on the graphene flake suggests the clusters are most likely pairs of Ir atoms. Theoretical ab initio density functional (DFT) calculations indicate that these Ir dimers are oriented horizontally, near neighboring "bridge" sites of the graphene lattice, as this configuration has the strongest adsorption energy of all high-symmetry configurations for the Ir dimer. A large peak in the local density of states (LDOS) at the Dirac point energy was measured via scanning tunneling spectroscopy, and this result is reproduced by a DFT calculation of the LDOS. The peak at the Dirac point energy is found to be from the Ir s and p states. Finally, the LDOS in the monomer case was also calculated, and is found to significantly differ from the experimentally determined data, further supporting the hypothesis of low-temperature clustering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Rotational band structure in Mg 32

There is significant evidence supporting the existence of deformed ground states within the neutron-rich N ≈ 20 neon, sodium, and magnesium isotopes that make up what is commonly called the “island of inversion.” However, the rotational band structures, which are a characteristic fingerprint of a rigid nonspherical shape, have yet to be observed. Here, in this work, we report on a measurement and analysis of the yrast (lowest lying) rotational band in 32 Mg up to spin I = 6 + produced in a two-step projectile fragmentation reaction and observed using the state-of-the-art γ-ray tracking detector array, GRETINA (γ-ray energy tracking in-beam nuclear array). Large-scale shell-model calculations using the SDPF-U-MIX effective interaction show excellent agreement with the new data. Finally, a theoretical analysis of the spectrum of rotational states as a function of the pairing gap, together with cranked-shell-model calculations, provides intriguing evidence for a reduction in pairing correlations with increased angular momentum, also in line with the shell-model results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Nonlocal Gravity and Structure in the Universe

The observed acceleration of the Universe can be explained by modifying general relativity. One such attempt is the nonlocal model of Deser and Woodard. Here we fix the background cosmology using results from the Planck satellite and examine the predictions of nonlocal gravity for the evolution of structure in the universe, confronting the model with three tests: gravitational lensing, redshift space distortions, and the estimator of gravity $E_G$. Current data favor general relativity (GR) over nonlocal gravity: fixing primordial cosmology with the best fit parameters from Planck leads to weak lensing results favoring GR by 5.9 sigma; redshift space distortions measurements of the growth rate preferring GR by 7.8 sigma; and the single measurement of $E_G$ favoring GR, but by less than 1-sigma. The significance holds up even after the parameters are allowed to vary within Planck limits. The larger lesson is that a successful modified gravity model will likely have to suppress the growth of structure compared to general relativity.

79 ASTRONOMY AND ASTROPHYSICS↗