4,922 research outputs found
Submillimeter, millimeter, and microwave spectral line catalogue
A computer accessible catalogue of submillimeter, millimeter, and microwave spectral lines in the frequency range between O and 3000 GHz (such as; wavelengths longer than 100 m) is discussed. The catalogue was used as a planning guide and as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue was constructed by using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances
Half Semimetallic Antiferromagnetism in the SrCrTO System, T=Os, Ru
Double perovskite SrCrOsO is (or is very close to) a realization of a
spin-asymmetric semimetallic compensated ferrimagnet, according to first
principles calculations. This type of near-half metallic antiferromagnet is an
unusual occurrence, and more so in this compound because the zero gap is
accidental rather than being symmetry determined. The large spin-orbit coupling
(SOC) of osmium upsets the spin balance (no net spin moment without SOC): it
reduces the Os spin moment by 0.27 and induces an Os orbital moment of
0.17 in the opposite direction. The effects combine (with small oxygen
contributions) to give a net total moment of 0.54 per cell in \scoo,
reflecting a large impact of SOC in this compound. This value is in moderately
good agreement with the measured saturation moment of 0.75 . The value
of the net moment on the Os ion obtained from neutron diffraction (0.73
at low temperature) differs from the calculated value (1.14 ). Rather
surprisingly, in isovalent SrCrRuO the smaller SOC-induced spin changes
and orbital moments (mostly on Ru) almost exactly cancel. This makes
SrCrRuO a "half (semi)metallic antiferromagnet" (practically vanishing
net total moment) even when SOC is included, with the metallic channel being a
small-band-overlap semimetal. Fixed spin moment (FSM) calculations are
presented for each compound, illustrating how they provide different
information than in the case of a nonmagnetic material. These FSM results
indicate that the Cr moment is an order of magnitude stiffer against
longitudinal fluctuations than is the Os moment.Comment: 6 page
Crystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in LiPdB and LiPtB
After theoretical determination of the internal structural coordinates in
LiPdB, we calculate and analyze its electronic structure and obtain the
frequencies of the two phonons (40.6 meV for nearly pure Li mode, 13.0
meV for the strongly mixed Pd-Li mode). Pd can be ascribed a
configuration, but strong 4d character remains up to the Fermi level. Small
regions of flat bands occur at -70 meV at both the and X points.
Comparison of the Fermi level density of states to the linear specific heat
coefficient gives a dynamic mass enhancement of = 0.75. Rough Fermi
surface averages of the deformation potentials of individual Pd and Li
displacements are obtained. While is small, ~ 1.15 eV/\AA
is sizable, and a plausible case exists for its superconductivity at 8 K being
driven primarily by coupling to Pd vibrations. The larger d bandwidth in
LiPtB leads to important differences in the bands near the Fermi
surface. The effect on the band structure of spin-orbit coupling plus lack of
inversion is striking, and is much larger in the Pt compound.Comment: 8 pages and 8embedded figures, to be appeared in PR
Submillimeter, millimeter, and microwave spectral line catalogue
This report describes a computer accessible catalogue of submillimeter, millimeter, and microwave spectral lines in the frequency range between 0 and 10000 GHz (i.e., wavelengths longer than 30 micrometers). The catalogue can be used as a planning guide or as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue has been constructed using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances. Future versions of this catalogue will add more atoms and molecules and update the present listings (151 species) as new data appear. The catalogue is available from the authors as a magnetic tape recorded in card images and as a set of microfiche records
Submillimeter, millimeter, and microwave spectral line catalogue
A computer accessible catalogue of submillimeter, millimeter and microwave spectral lines in the frequency range between 0 and 3000 GHZ (i.e., wavelengths longer than 100 mu m) is presented which can be used a planning guide or as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue was constructed by using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances. Future versions of this catalogue will add more atoms and molecules and update the present listings (133 species) as new data appear. The catalogue is available as a magnetic tape recorded in card images and as a set of microfiche records
NaCoO in the x -> 0 Regime: Coupling of Structure and Correlation effects
The study of the strength of correlations in NaCoO is extended to the
x=0 end of the phase diagram where Mott insulating behavior has been widely
anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to
a Mott transition in the subband if U is no less than U=2.5 eV. Thus
U smaller than U is required to model the metallic, nonmagnetic CoO
compound reported by Tarascon and coworkers. The orbital-selective Mott
transition of the state, which is essentially degenerate with the
states, occurs because of the slightly wider bandwidth of the
bands. The metal-insulator transition is found to be strongly coupled to the
Co-O bond length, due to associated changes in the bandwidth, but the
largest effects occur only at a reduced oxygen height that lies below the
equilibrium position.Comment: 8 pages with 9 embedded figure
Half metallic digital ferromagnetic heterostructure composed of a -doped layer of Mn in Si
We propose and investigate the properties of a digital ferromagnetic
heterostructure (DFH) consisting of a -doped layer of Mn in Si, using
\textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic
order of the Mn layer is energetically favorable relative to antiferromagnetic,
and (ii) the heterostructure is a two-dimensional half metallic system. The
metallic behavior is contributed by three majority-spin bands originating from
hybridized Mn- and nearest-neighbor Si- states, and the corresponding
carriers are responsible for the ferromagnetic order in the Mn layer. The
minority-spin channel has a calculated semiconducting gap of 0.25 eV. Analysis
of the total and partial densities of states, band structure, Fermi surfaces
and associated charge density reveals the marked two-dimensional nature of the
half metallicity. The band lineup is found to be favorable for retaining the
half metal character to near the Curie temperature (). Being Si based
and possibly having a high as suggested by an experiment on dilutely
doped Mn in Si, the heterostructure may be of special interest for integration
into mature Si technologies for spintronic applications.Comment: 4 pages, 4 figures, Revised version, to appear in Phys. Rev. Let
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