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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH{sub 2}D{sub 2}

We report a rigorous variational study of the infrared (IR) vibrational spectra of both CH{sub 2}D{sub 2} and {sup 13}CH{sub 2}D{sub 2} isotopomers using an exact molecular Hamiltonian. Calculations are carried out using a recently developed multi-layer Lanczos algorithm based on the accurate refined Wang and Carrington potential energy surface of methane and the low-order truncated ab initio dipole moment surface of Yurchenko et al. [J. Mol. Spectrosc. 291, 69 (2013)]. All well converged 357 vibrational energy levels up to 6100 cm{sup −1} of CH{sub 2}D{sub 2} are obtained, together with a comparison to previous calculations and 91 experimental bands available. The calculated frequencies are in excellent agreement with the experimental results and give a root-mean-square error of 0.67 cm{sup −1}. In particular, we also compute the transition intensities from the vibrational ground state for both isotopomers. Based on the theoretical results, 20 experimental bands are suggested to be re-assigned. Surprisingly, an anomalous C isotopic effect is discovered in the nν{sub 5} modes of CH{sub 2}D{sub 2}. The predicted IR spectra provide useful information for understanding those unknown bands.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Site-mixing effect on the XMCD spectrum in double perovskite Bi 2 FeMnO 6

We investigate magnetization in double perovskite multiferroic Bi 2 FeMnO 6 (BFMO) thin film using density functional theory (DFT) simulations, and X-ray magnetic circular dichroism (XMCD) measurements. The exchange interaction between Fe and Mn sites gives rise to a ferrimagnetic ordering in BFMO. When grown without structural defects, distinct XMCD signal is expected from this system. The site resolved magnetization, thus, can be extracted using XMCD sum rules. Although our theoretical calculations are consistent with this expectation for the ideal BFMO system, experimental measurements find evidence of anomalous peak for the L 2 and L 3 edges of XMCD signals, and thus, the XMCD sum rules are no longer valid. We theoretically explain this phenomenon by considering both tetragonal (near interface), and monoclinic (bulk) phases of BFMO system, with Fe and Mn ions interchanged between their respective sites. Such site-mixing between magnetic cations are commonly found during the synthesis process. Our DFT calculations of XMCD for site interchanged Fe and Mn ions in the bulk phase (monoclinic) of BFMO are in good agreement with experimental XMCD signal and reproduce the anomalous peak features at L 2 /L 3 edges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Constraints on cosmology from the cosmic microwave background power spectrum of the 2500 deg{sup 2} SPT-SZ survey

We explore extensions to the ΛCDM cosmology using measurements of the cosmic microwave background (CMB) from the recent SPT-SZ survey, along with data from WMAP7 and measurements of H {sub 0} and baryon acoustic oscillation (BAO). We check for consistency within ΛCDM between these data sets, and find some tension. The CMB alone gives weak support to physics beyond ΛCDM, due to a slight trend relative to ΛCDM of decreasing power toward smaller angular scales. While it may be due to statistical fluctuation, this trend could also be explained by several extensions. We consider running of the primordial spectral index (dn{sub s} /dln k), as well as two extensions that modify the damping tail power (the primordial helium abundance Y{sub p} and the effective number of neutrino species N {sub eff}) and one that modifies the large-scale power due to the integrated Sachs-Wolfe effect (the sum of neutrino masses ∑m {sub ν}). These extensions have similar observational consequences and are partially degenerate when considered simultaneously. Of the six one-parameter extensions considered, we find CMB to have the largest preference for dn{sub s} /dln k with –0.046 < dn{sub s} /dln k < –0.003 at 95% confidence, which strengthens to a 2.7σ indication of dn{sub s} /dln k < 0 from CMB+BAO+H {sub 0}. Detectable dn{sub s} /dln k ≠ 0 is difficult to explain in the context of single-field, slow-roll inflation models. We find N {sub eff} = 3.62 ± 0.48 for the CMB, which tightens to N {sub eff} = 3.71 ± 0.35 from CMB+BAO+H {sub 0}. Larger values of N {sub eff} relieve the mild tension between CMB, BAO, and H {sub 0}. When the Sunyaev-Zel'dovich selected galaxy cluster abundances (SPT{sub CL}) data are also included, we obtain N {sub eff} = 3.29 ± 0.31. Allowing for ∑m {sub ν} gives a 3.0σ detection of ∑m {sub ν} > 0 from CMB+BAO+H {sub 0} +SPT{sub CL}. The median value is (0.32 ± 0.11) eV, a factor of six above the lower bound set by neutrino oscillation observations. All data sets except H {sub 0} show some preference for massive neutrinos; data combinations including H {sub 0} favor nonzero masses only if BAO data are also included. We also constrain the two-parameter extensions N {sub eff} + ∑m {sub ν} and N {sub eff} + Y{sub p} to explore constraints on additional light species and big bang nucleosynthesis, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
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 OSTI2016

Lines and boxes: Unmasking Dynamical Dark Matter through correlations in the MeV gamma-ray spectrum

Identifying signatures of dark matter at indirect-detection experiments is generally more challenging for scenarios involving non-minimal dark sectors such as Dynamical Dark Matter (DDM) than for scenarios involving a single dark particle. This additional difficulty arises because the partitioning of the total dark-matter abundance across an ensemble of different constituent particles with different masses tends to "smear" the injection spectra of photons and other cosmic-ray particles that are produced via dark-matter annihilation or decay. As a result, the imprints of the dark sector on these cosmic-ray flux spectra typically take the form of continuum features rather than sharp peaks or lines. In this paper, however, we identify an unambiguous signature of non-minimal dark sectors such as DDM which can overcome these issues and potentially be observed at gamma-ray telescopes operating in the MeV range. Finally, we discuss the specific situations in which this signature can arise, and demonstrate that this signature can be exploited in order to significantly enhance our ability to resolve the unique spectral features of DDM and other non-minimal dark sectors at future gamma-ray facilities.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗