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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Does the orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length?

Using the canonical perturbation theory, we show that the orbit-averaged theory only requires a time-scale separation between equilibrium and perturbed motions and verifies the widely accepted notion that orbit averaging effects greatly reduce the microturbulent transport of energetic particles in a tokamak. Therefore, a recent claim [Hauff and Jenko, Phys. Rev. Lett. 102, 075004 (2009); Jenko et al., ibid. 107, 239502 (2011)] stating that the orbit-averaged theory requires a scale separation between equilibrium orbit size and perturbation correlation length is erroneous.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Graded orbital occupation near interfaces in a La[subscript 2]NiO[subscript 4]-La[subscript 2]CuO[subscript 4] superlattice

X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a nonuniform distribution of oxygen holes in a La{sub 2}NiO{sub 4}-La{sub 2}CuO{sub 4} (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with T{sub c} = 160 K suggests a coordinated tilting of NiO{sub 6} octahedra, similar to that of bulk LNO. Ni d{sub 3z{sup 2}-r{sup 2}} orbitals within the LNO layers have a spatially variable occupation. This variation of the Ni valence near LNO-LCO interfaces is observed with resonant soft x-ray reflectivity at the Ni and Cu L edges, at a reflection suppressed by the symmetry of the structure, and is possible through graded doping with holes, due to oxygen interstitials taken up preferentially by inner LNO layers. Since the density of oxygen atoms in the structure can be smoothly varied with standard procedures, this orbital occupation, robust up to at least 280 K, is tunable.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Symmetry of reentrant tetragonal phase in Ba 1 - x Na x Fe 2 As 2 : Magnetic versus orbital ordering mechanism

Magnetostructural phase transitions in Ba 1-x A x Fe 2 As 2 (A = K, Na) materials are discussed for both magnetically and orbitally driven mechanisms, using a symmetry analysis formulated within the Landau theory of phase transitions. Both mechanisms predict identical orthorhombic space-group symmetries for the nematic and magnetic phases observed over much of the phase diagram, but they predict different tetragonal space-group symmetries for the newly discovered reentrant tetragonal phase in Ba 1-x Na x Fe 2 As 2 (x similar to 0.24-0.28). In a magnetic scenario, magnetic order with moments along the c axis, as found experimentally, does not allow any type of orbital order, but in an orbital scenario, we have determined two possible orbital patterns, specified by P4/mnc1' and I4221' space groups, which do not require atomic displacements relative to the parent I4/mmm1' symmetry and, in consequence, are indistinguishable in conventional diffraction experiments. We demonstrate that the three possible space groups are, however, distinct in resonant x-ray Bragg diffraction patterns created by Templeton & Templeton scattering. This provides an experimental method of distinguishing between magnetic and orbital models.

Khalyavin, D. D.↗
DOE OSTI2015

Influence of single particle orbital sets and configuration selection on multideterminant wavefunctions in quantum Monte Carlo

Multideterminant wavefunctions, while having a long history in quantum chemistry, are increasingly being used in highly accurate quantum Monte Carlo calculations. Since the accuracy of QMC is ultimately limited by the quality of the trial wavefunction, multi-Slater determinants wavefunctions offer an attractive alternative to Slater-Jastrow and more sophisticated wavefunction ansatz for several reasons. They can be efficiently calculated, straightforwardly optimized, and systematically improved by increasing the number of included determinants. In spite of their potential, however, the convergence properties of multi-Slater determinant wavefunctions with respect to orbital set choice and excited determinant selection are poorly understood, which hinders the application of these wavefunctions to large systems and solids. In this paper, by performing QMC calculations on the equilibrium and stretched carbon dimer, we find that convergence of the recovered correlation energy with respect to number of determinants can depend quite strongly on basis set and determinant selection methods, especially where there is strong correlation. We demonstrate that properly chosen orbital sets and determinant selection techniques from quantum chemistry methods can dramatically reduce the required number of determinants (and thus the computational cost) to reach a given accuracy, which we argue shows clear need for an automatic QMC-only method for selecting determinants and generating optimal orbital sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Spin-orbit and orbit-orbit strengths for the radioactive neutron-rich doubly magic nucleus {sup 132}Sn in relativistic mean-field theory

Relativistic mean-field (RMF) theory is applied to investigate the properties of the radioactive neutron-rich doubly magic nucleus {sup 132}Sn and the corresponding isotopes and isotones. The two-neutron and two-proton separation energies are well reproduced by the RMF theory. In particular, the RMF results agree with the experimental single-particle spectrum in {sup 132}Sn as well as the Nilsson spin-orbit parameter C and orbit-orbit parameter D thus extracted, but remarkably differ from the traditional Nilsson parameters. Furthermore, the present results provide a guideline for the isospin dependence of the Nilsson parameters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

First-order melting of a weak spin-orbit mott insulator into a correlated metal

Herein, the electronic phase diagram of the weak spin-orbit Mott insulator (Sr 1-x La x ) 3 Ir 2 O 7 is determined via an exhaustive experimental study. Upon doping electrons via La substitution, an immediate collapse in resistivity occurs along with a narrow regime of nanoscale phase separation comprised of antiferromagnetic, insulating regions and paramagnetic, metallic puddles persisting until x≈0.04. Continued electron doping results in an abrupt, first-order phase boundary where the Néel state is suppressed and a homogenous, correlated, metallic state appears with an enhanced spin susceptibility and local moments. In conclusion, as the metallic state is stabilized, a weak structural distortion develops and suggests a competing instability with the parent spin-orbit Mott state.

36 MATERIALS SCIENCE↗