2,164 research outputs found
Cooperative Effect of Electron Correlation and Spin-Orbit Coupling on the Electronic and Magnetic Properties of Ba2NaOsO6
The electronic and magnetic properties of the cubic double perovskite
Ba2NaOsO6 were examined by performing first-principles density functional
theory calculations and analyzing spin-orbit coupled states of an Os7+ (d1) ion
at an octahedral crystal field. The insulating behavior of Ba2NaOsO6 was shown
to originate from a cooperative effect of electron correlation and spin-orbit
coupling. This cooperative effect is responsible not only for the absence of
orbital ordering in Ba2 NaOsO6 but also for a small magnetic moment and a weak
magnetic anisotropy in Ba2NaOsO6
Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations
Ab initio calculations using the APW+lo method as implemented in the WIEN2k
code have been used to describe the electronic structure of the
quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were
employed to study different orbital and magnetic orderings. GGA predicts a
metallic ground state whereas LDA+U calculations yield an insulating and
ferromagnetic ground state (in a low-spin state) with an alternating orbital
ordering along the Co-Co chains, consistent with the available experimental
data.Comment: 8 pages, 9 figure
Layered Kondo lattice model for quantum critical beta-YbAlB4
We analyze the magnetic and electronic properties of the quantum critical
heavy fermion superconductor beta-YbAlB4, calculating the Fermi surface and the
angular dependence of the extremal orbits relevant to the de Haas--van Alphen
measurements. Using a combination of the realistic materials modeling and
single-ion crystal field analysis, we are led to propose a layered Kondo
lattice model for this system, in which two dimensional boron layers are Kondo
coupled via interlayer Yb moments in a state. This model fits
the measured single ion magnetic susceptibility and predicts a substantial
change in the electronic anisotropy as the system is pressure-tuned through the
quantum critical point.Comment: Fig.3 and 4 have been updated, typos corrected in v2. Published at
http://link.aps.org/doi/10.1103/PhysRevLett.102.07720
Charge order in Magnetite. An LDA+ study
The electronic structure of the monoclinic structure of FeO is
studied using both the local density approximation (LDA) and the LDA+. The
LDA gives only a small charge disproportionation, thus excluding that the
structural distortion should be sufficient to give a charge order. The LDA+
results in a charge disproportion along the c-axis in good agreement with the
experiment. We also show how the effective can be calculated within the
augmented plane wave methods
Tone noise of three supersonic helical tip speed propellers in a wind tunnel at 0.8 Mach number
Three supersonic helical tip speed propellers were tested in the NASA Lewis 8- by 6-foot wind tunnel. Noise data were obtained while these propellers were operating at a simulated cruise condition. The walls of this tunnel were not acoustically treated and therefore this was not an ideal location for taking noise data, but it was thought that the differences in noise among the three propellers would be meaningful. The straight bladed propeller which did not incorporate sweep was the noisiest with the aerodynamically swept propeller only slightly quieter. However, the acoustically swept propeller was significantly quieter than the straight propeller, thereby indicating the merit of this design technique
Ab Initio Theory of Gate Induced Gaps in Graphene Bilayers
We study the gate voltage induced gap that occurs in graphene bilayers using
\textit{ab initio} density functional theory. Our calculations confirm the
qualitative picture suggested by phenomenological tight-binding and continuum
models. We discuss enhanced screening of the external interlayer potential at
small gate voltages, which is more pronounced in the \textit{ab initio}
calculations, and quantify the role of crystalline inhomogeneity using a
tight-binding model self-consistent Hartree calculation.Comment: 7 pages, 7 figures; the effect of r3 coupling included; typo
correcte
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
Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
The implementation of screened hybrid functionals into the WIEN2k code, which
is based on the LAPW basis set, is reported. The Hartree-Fock exchange energy
and potential are screened by means of the Yukawa potential as proposed by
Bylander and Kleinman [Phys. Rev. B 41, 7868 (1990)] for the calculation of the
electronic structure of solids with the screened-exchange local density
approximation. Details of the formalism, which is based on the method of
Massidda, Posternak, and Baldereschi [Phys. Rev. B 48, 5058 (1993)] for the
unscreened Hartree-Fock exchange are given. The results for the
transition-energy and structural properties of several test cases are
presented. Results of calculations of the Cu electric-field gradient in Cu2O
are also presented, and it is shown that the hybrid functionals are much more
accurate than the standard local-density or generalized gradient
approximations
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