2,002 research outputs found
Electronic Structure of Superconducting Ba6c60
We report the results of first-principles electronic-structure calculations
for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound
shows strong Ba-C hybridization in the valence and conduction regions, mixed
covalent/ionic bonding character, partial charge transfer, and insulating
zero-gap band structure.Comment: 11 pages + 4 figures (1 appended, others on request), LaTeX with
REVTE
The Hamiltonian of the V Spin System from first-principles Density-Functional Calculations
We report first-principles all-electron density-functional based studies of
the electronic structure, magnetic ordering and anisotropy for the V
molecular magnet. From these calculations, we determine a Heisenberg
Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling.
We perform direct diagonalization to determine the temperature dependence of
the susceptibility. This Hamiltonian reproduces the experimentally observed
spin =1/2 ground state and low-lying =3/2 excited state. A small
anisotropy term is necessary to account for the temperature independent part of
the magnetization curve.Comment: 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001
(previous version was an older version of the paper
Crop Rotation Effects on N03-N Leaching and Corn Yields Under Manure Management Practices
Nonpoint source nutrient pollution is recognized as an important environmental and social issue for several reasons. First, manure from swine production facilities can have serious impacts on the quality of surface and ground water resources. Second, several states are in the process of creating laws to reduce nitrogen and phosphorus loadings from manure to soil and water resources. Third, pollution of water resources from nutrients supplied by manure to croplands will set parameters for developing public policies on the management of manure
Three-dimensional electronic instabilities in polymerized solid A1C60
The low-temperature structure of A1C60 (A=K, Rb) is an ordered array of
polymerized C60 chains, with magnetic properties that suggest a non-metallic
ground state. We study the paramagnetic state of this phase using
first-principles electronic-structure methods, and examine the magnetic
fluctuations around this state using a model Hamiltonian. The electronic and
magnetic properties of even this polymerized phase remain strongly three
dimensional, and the magnetic fluctuations favor an unusual three-dimensional
antiferromagnetically ordered structure with a semi-metallic electronic
spectrum.Comment: REVTeX 3.0, 10 pages, 4 figures available on request from
[email protected]
Density-functional-based predictions of Raman and IR spectra for small Si clusters
We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared (IR) intensities for all of the vibrational modes of several clusters (SiN with N=3-8, 10, 13, 20, and 21) using the local density approximation (LDA). For the smaller clusters (N=3-8) our results are in good agreement with previous quantum-chemical calculations and experimental measurements, establishing that LDA-based IR and Raman data can be used in conjunction with measured spectra to determine the structure of clusters observed in experiment. To illustrate the potential of the method for larger clusters, we present calculated IR and Raman data for two low-energy isomers of Si10 and for the lowest-energy structure of Si13 found to date. For the static response, we compare our calculated polarizabilities for N=10, 13, 20, and 21 to recent experimental measurements. The calculated results are in rough agreement with experiment, but show less variation with cluster size than the measurements. Taken together, our results show that LDA calculations can offer a powerful means for establishing the structures of experimentally fabricated clusters and nanoscale systems
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Monte-Carlo Code (MCNP) Modeling of the Advanced Test Reactor Applicable to the Mixed Oxide (MOX) Test Irradiation
Mixed oxide (MOX) test capsules prepared with weapons-derived plutonium have been irradiated to a burnup of 50 GWd/t. The MOX fuel was fabricated at Los Alamos National Laboratory by a master-mix process and has been irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). Previous withdrawals of the same fuel have occurred at 9, 21, 30, and 40 GWd/t. Oak Ridge National Laboratory (ORNL) manages this test series for the Department of Energy’s Fissile Materials Disposition Program (FMDP). The fuel burnup analyses presented in this study were performed using MCWO, a welldeveloped tool that couples the Monte Carlo transport code MCNP with the isotope depletion and buildup code ORIGEN-2. MCWO analysis yields time-dependent and neutron-spectrum-dependent minor actinide and Pu concentrations for the ATR small I-irradiation test position. The purpose of this report is to validate both the Weapons-Grade Mixed Oxide (WG-MOX) test assembly model and the new fuel burnup analysis methodology by comparing the computed results against the neutron monitor measurements
Using Lysimeters and Tile Drained Field Plots to Study the Leaching of Field Applied Poultry Manure and UAN into Tile Water
Six lysimeters and eleven tile drained field plots were used to determine if the amount of contaminants leaching into tile water would increase after the application of poultry manure and urea ammonium nitrate fertilizer (UAN). There were three nitrogen based treatments applied to the lysimeters and fields: 168 kg N/ha of UAN, 168 kg N/ha of poultry manure, and 336 kg N/ha of poultry manure. (One treatment per lysimeter/field plot.) Corn was planted in the lysimeters and field plots, as well as soybeans in the field plots, in order to simulate field conditions. Tile water samples were collected once a week and after rain events and tested for nitrate, total phosphate, orthophosphate, E. coli, and total coliform. Results thus far indicate that larger amounts of manure/fertilizer applied to lysimeters/field plots appear to predispose the lysimeters and field plot soils to greater contaminate leaching potential. E. coli, total coliform, and total phosphate leaching increased when heavy rain events occurred, while nitrate and orthophosphate leaching decreased
Non-Compositional Term Dependence for Information Retrieval
Modelling term dependence in IR aims to identify co-occurring terms that are
too heavily dependent on each other to be treated as a bag of words, and to
adapt the indexing and ranking accordingly. Dependent terms are predominantly
identified using lexical frequency statistics, assuming that (a) if terms
co-occur often enough in some corpus, they are semantically dependent; (b) the
more often they co-occur, the more semantically dependent they are. This
assumption is not always correct: the frequency of co-occurring terms can be
separate from the strength of their semantic dependence. E.g. "red tape" might
be overall less frequent than "tape measure" in some corpus, but this does not
mean that "red"+"tape" are less dependent than "tape"+"measure". This is
especially the case for non-compositional phrases, i.e. phrases whose meaning
cannot be composed from the individual meanings of their terms (such as the
phrase "red tape" meaning bureaucracy). Motivated by this lack of distinction
between the frequency and strength of term dependence in IR, we present a
principled approach for handling term dependence in queries, using both lexical
frequency and semantic evidence. We focus on non-compositional phrases,
extending a recent unsupervised model for their detection [21] to IR. Our
approach, integrated into ranking using Markov Random Fields [31], yields
effectiveness gains over competitive TREC baselines, showing that there is
still room for improvement in the very well-studied area of term dependence in
IR
Silica-based highly nonlinear fibers with a high SBS threshold
Results on suppression of stimulated Brillouin scattering in highly nonlinear fibers with germanium-doped core as well as aluminum-doped core based on spooling the fiber with a linear strain gradient is presented
Quasi one dimensional He inside carbon nanotubes
We report results of diffusion Monte Carlo calculations for both He
absorbed in a narrow single walled carbon nanotube (R = 3.42 \AA) and strictly
one dimensional He. Inside the tube, the binding energy of liquid He is
approximately three times larger than on planar graphite. At low linear
densities, He in a nanotube is an experimental realization of a
one-dimensional quantum fluid. However, when the density increases the
structural and energetic properties of both systems differ. At high density, a
quasi-continuous liquid-solid phase transition is observed in both cases.Comment: 11 pages, 3ps figures, to appear in Phys. Rev. B (RC
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