1,594 research outputs found
Analysis of dynamic inlet distortion applied to a parallel compressor model
An investigation of surge was conducted by using a parallel compressor model of the J85-13 compressor implement on an analog computer. Surges were initiated by various types of dynamic disturbances in inlet pressure. The compressor model was less sensitive to disturbances of short duration, high frequency, and long duration where the compressor discharge pressure could react. Adding steady distortion to dynamic disturbances reduced the amount of dynamic disturbance required to effect surge. Steady and unsteady distortions combined linearly to reduce surge margin
Ferromagnetic insulating state in tensile-strained LaCoO thin films
With local density approximation + Hubbard (LDA+) calculations, we
show that the ferromagnetic (FM) insulating state observed in tensile-strained
LaCoO epitaxial thin films is most likely a mixture of low-spin (LS) and
high-spin (HS) Co, namely, a HS/LS mixture state. Compared with other FM
states, including the intermediate-spin (IS) state (\textit{metallic} within
LDA+), which consists of IS Co only, and the insulating IS/LS mixture state,
the HS/LS state is the most favorable one. The FM order in HS/LS state is
stabilized via the superexchange interactions between adjacent LS and HS Co. We
also show that Co spin state can be identified by measuring the electric field
gradient (EFG) at Co nucleus via nuclear magnetic resonance (NMR) spectroscopy
Relative phase stability and lattice dynamics of NaNbO from first-principles calculations
We report total energy calculations for different crystal structures of
NaNbO over a range of unit cell volumes using the all-electron
full-potential (L)APW method. We employed both the local-density approximation
(LDA) and the Wu-Cohen form of the generalized gradient approximation (GGA-WC)
to test the accuracy of these functionals for the description of the complex
structural behavior of NaNbO. We found that LDA not only underestimates the
equilibrium volume of the system but also predicts an incorrect ground state
for this oxide. The GGA-WC functional, on the other hand, significantly
improves the equilibrium volume and provides relative phase stability in better
agreement with experiments. We then use the GGA-WC functional for the
calculation of the phonon dispersion curves of cubic NaNbO to identify the
presence of structural instabilities in the whole Brillouin zone. Finally, we
report comparative calculations of structural instabilities as a function of
volume in NaNbO and KNbO to provide insights for the understanding of
the structural behavior of KNaNbO solid solutions.Comment: Accepted for publication in Physical Review
Electronic structure of copper intercalated transition metal dichalcogenides: First-principles calculations
We report first principles calculations, within density functional theory, of
copper intercalated titanium diselenides, CuxTiSe2, for values of x ranging
from 0 to 0.11. The effect of intercalation on the energy bands and densities
of states of the host material is studied in order to better understand the
cause of the superconductivity that was recently observed in these structures.
We find that charge transfer from the copper atoms to the metal dichalcogenide
host layers causes a gradual reduction in the number of holes in the otherwise
semi-metallic pristine TiSe2, thus suppressing the charge density wave
transition at low temperatures, and a corresponding increase in the density of
states at the Fermi level. These effects are probably what drive the
superconducting transition in the intercalated systems.Comment: 8 pages, 6 figure
Ultraviolet spectroscopy of the brightest supergiants in M31 and M33
Ultraviolet spectroscopy from the IUE, in combination with groundbased visual and infrared photometry, are to determine the energy distributions of the luminous blue variables, the Hubble-Sandage variables, in M31 and M33. The observed energy distributions, especially in the ultraviolet, show that these stars are suffering interstellar reddening. When corrected for interstellar extinction, the integrated energy distributions yield the total luminosities and black body temperatures of the stars. The resulting bolometric magnitudes and temperatures confirm that these peculiar stars are indeed very luminous, hot stars. They occupy the same regions of the sub B01 vs. log T sub e diagram as do eta Car, P Cyg and S Dor in our galaxy and the LMC. Many of the Hubble-Sandage variables have excess infrared radiation which is attributed to free-free emission from their extended atmospheres. Rough mass loss estimates from the infrared excess yield rates of 0.00001 M sub annual/yr. The ultraviolet spectra of the H-S variables are also compared with similar spectra of eta Car, P Cyg and S For
Are the renormalized band widths in TTF-TCNQ of structural or electronic origin? - An angular dependent NEXAFS study
We have performed angle-dependent near-edge x-ray absorption fine structure
measurements in the Auger electron yield mode on the correlated
quasi-one-dimensional organic conductor TTF-TCNQ in order to determine the
orientation of the molecules in the topmost surface layer. We find that the
tilt angles of the molecules with respect to the one-dimensional axis are
essentially the same as in the bulk. Thus we can rule out surface relaxation as
the origin of the renormalized band widths which were inferred from the
analysis of photoemission data within the one-dimensional Hubbard model.
Thereby recent theoretical results are corroborated which invoke long-range
Coulomb repulsion as alternative explanation to understand the spectral
dispersions of TTF-TCNQ quantitatively within an extended Hubbard model.Comment: 6 pages, 5 figure
Systematic investigation of a family of gradient-dependent functionals for solids
Eleven density functionals are compared with regard to their performance for
the lattice constants of solids. We consider standard functionals, such as the
local-density approximation and the Perdew-Burke-Ernzerhof (PBE)
generalized-gradient approximation (GGA), as well as variations of PBE GGA,
such as PBEsol and similar functionals, PBE-type functionals employing a
tighter Lieb-Oxford bound, and combinations thereof. Several of these
variations are proposed here for the first time. On a test set of 60 solids we
perform a system-by-system analysis for selected functionals and a full
statistical analysis for all of them. The impact of restoring the gradient
expansion and of tightening the Lieb-Oxford bound is discussed, and confronted
with previous results obtained from other codes, functionals or test sets. No
functional is uniformly good for all investigated systems, but surprisingly,
and pleasingly, the simplest possible modifications to PBE turn out to have the
most beneficial effect on its performance. The atomization energy of molecules
was also considered and on a testing set of six molecules, we found that the
PBE functional is clearly the best, the others leading to strong overbinding
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
We present a benchmark of the density functional linear response calculation
of NMR shieldings within the Gauge-Including Projector-Augmented-Wave method
against all-electron Augmented-Plane-Wavelocal-orbital and uncontracted
Gaussian basis set results for NMR shieldings in molecular and solid state
systems. In general, excellent agreement between the aforementioned methods is
obtained. Scalar relativistic effects are shown to be quite large for nuclei in
molecules in the deshielded limit. The small component makes up a substantial
part of the relativistic corrections.Comment: 3 figures, supplementary material include
Many-body Electronic Structure of Metallic alpha-Uranium
We present results for the electronic structure of alpha uranium using a
recently developed quasiparticle self-consistent GW method (QSGW). This is the
first time that the f-orbital electron-electron interactions in an actinide has
been treated by a first-principles method beyond the level of the generalized
gradient approximation (GGA) to the local density approximation (LDA). We show
that the QSGW approximation predicts an f-level shift upwards of about 0.5 eV
with respect to the other metallic s-d states and that there is a significant
f-band narrowing when compared to LDA band-structure results. Nonetheless,
because of the overall low f-electron occupation number in uranium,
ground-state properties and the occupied band structure around the Fermi energy
is not significantly affected. The correlations predominate in the unoccupied
part of the f states. This provides the first formal justification for the
success of LDA and GGA calculations in describing the ground-state properties
of this material.Comment: 4 pages, 3 fihgure
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