1,067 research outputs found
Etched distributed Bragg reflectors as three-dimensional photonic crystals: photonic bands and density of states
The photonic band dispersion and density of states (DOS) are calculated for
the three-dimensional (3D) hexagonal structure corresponding to a distributed
Bragg reflector patterned with a 2D triangular lattice of circular holes.
Results for the Si/SiO and GaAs/AlGaAs systems determine the optimal
parameters for which a gap in the 2D plane occurs and overlaps the 1D gap of
the multilayer. The DOS is considerably reduced in correspondence with the
overlap of 2D and 1D gaps. Also, the local density of states (i.e., the DOS
weighted with the squared electric field at a given point) has strong
variations depending on the position. Both results imply substantial changes of
spontaneous emission rates and patterns for a local emitter embedded in the
structure and make this system attractive for the fabrication of a 3D photonic
crystal with controlled radiative properties.Comment: 8 pages, 5 figures; to appear in Phys. Rev.
The use of combined heart rate response and accelerometry to assess the level and predictors of physical activity in tuberculosis patients in Tanzania
Negative Effect of Smoking on the Performance of the QuantiFERON TB Gold in Tube Test.
False negative and indeterminate Interferon Gamma Release Assay (IGRA) results are a well documented problem. Cigarette smoking is known to increase the risk of tuberculosis (TB) and to impair Interferon-gamma (IFN-γ) responses to antigenic challenge, but the impact of smoking on IGRA performance is not known. The aim of this study was to evaluate the effect of smoking on IGRA performance in TB patients in a low and high TB prevalence setting respectively. Patients with confirmed TB from Denmark (DK, n = 34; 20 smokers) and Tanzania (TZ, n = 172; 23 smokers) were tested with the QuantiFERON-TB Gold In tube (QFT). Median IFN-γ level in smokers and non smokers were compared and smoking was analysed as a risk factor for false negative and indeterminate QFT results. Smokers from both DK and TZ had lower IFN-γ antigen responses (median 0.9 vs. 4.2 IU/ml, p = 0.04 and 0.4 vs. 1.6, p < 0.01), less positive (50 vs. 86%, p = 0.03 and 48 vs. 75%, p < 0.01) and more false negative (45 vs. 0%, p < 0.01 and 26 vs. 11%, p = 0.04) QFT results. In Tanzanian patients, logistic regression analysis adjusted for sex, age, HIV and alcohol consumption showed an association of smoking with false negative (OR 17.1, CI: 3.0-99.1, p < 0.01) and indeterminate QFT results (OR 5.1, CI: 1.2-21.3, p = 0.02). Cigarette smoking was associated with false negative and indeterminate IGRA results in both a high and a low TB endemic setting independent of HIV status
Pressure-dependence of electron-phonon coupling and the superconducting phase in hcp Fe - a linear response study
A recent experiment by Shimizu et al. has provided evidence of a
superconducting phase in hcp Fe under pressure. To study the
pressure-dependence of this superconducting phase we have calculated the phonon
frequencies and the electron-phonon coupling in hcp Fe as a function of the
lattice parameter, using the linear response (LR) scheme and the full potential
linear muffin-tin orbital (FP-LMTO) method. Calculated phonon spectra and the
Eliashberg functions indicate that conventional s-wave
electron-phonon coupling can definitely account for the appearance of the
superconducting phase in hcp Fe. However, the observed change in the transition
temperature with increasing pressure is far too rapid compared with the
calculated results. For comparison with the linear response results, we have
computed the electron-phonon coupling also by using the rigid muffin-tin (RMT)
approximation. From both the LR and the RMT results it appears that
electron-phonon interaction alone cannot explain the small range of volume over
which superconductivity is observed. It is shown that
ferromagnetic/antiferromagnetic spin fluctuations as well as scattering from
magnetic impurities (spin-ordered clusters) can account for the observed values
of the transition temperatures but cannot substantially improve the agreeemnt
between the calculated and observed presure/volume range of the superconducting
phase. A simplified treatment of p-wave pairing leads to extremely small ( K) transition temperatures. Thus our calculations seem to rule out
both - and - wave superconductivity in hcp Fe.Comment: 12 pages, submitted to PR
Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory
The magnetocrystalline anisotropy energy E(anis) of free-standing monolayers
and thin films of Fe and Ni is determined using two different semi-empirical
schemes. Within a tight-binding calculation for the 3d bands alone, we analyze
in detail the relation between bandstructure and E(anis), treating spin-orbit
coupling non-pertubatively. We find important contributions to E(anis) due to
the lifting of band degeneracies near the Fermi level by SOC. The important
role of degeneracies is supported by the calculation of the electron
temperature dependence of the magnetocrystalline anisotropy energy, which
decreases with the temperature increasing on a scale of several hundred K. In
general, E(anis) scales with the square of the SOC constant. Including 4s bands
and s-d hybridization, the combined interpolation scheme yields anisotropy
energies that quantitatively agree well with experiments for Fe and Ni
monolayers on Cu(001). Finally, the anisotropy energy is calculated for systems
of up to 14 layers. Even after including s-bands and for multilayers, the
importance of degeneracies persists. Considering a fixed fct-Fe structure, we
find a reorientation of the magnetization from perpendicular to in-plane at
about 4 layers. For Ni, we find the correct in-plane easy-axis for the
monolayer. However, since the anisotropy energy remains nearly constant, we do
not find the experimentally observed reorientation.Comment: 15 pages, Revtex, 15 postscript figure
Out-of-plane instability and electron-phonon contribution to s- and d-wave pairing in high-temperature superconductors; LDA linear-response calculation for doped CaCuO2 and a generic tight-binding model
The equilibrium structure, energy bands, phonon dispersions, and s- and
d-channel electron-phonon interactions (EPIs) are calculated for the
infinite-layer superconductor CaCuO2 doped with 0.24 holes per CuO2. The LDA
and the linear-response full-potential LMTO method were used. In the
equilibrium structure, oxygen is found to buckle slightly out of the plane and,
as a result, the characters of the energy bands near EF are found to be similar
to those of other optimally doped HTSCs. For the EPI we find lambda(s)=0.4, in
accord with previous LDA calculations for YBa2Cu3O7. This supports the common
belief that the EPI mechanism alone is insufficient to explain HTSC.
Lambda(x^2-y^2) is found to be positive and nearly as large as lambda(s). This
is surprising and indicates that the EPI could enhance some other d-wave
pairing mechanism. Like in YBa2Cu3O7, the buckling modes contribute
significantly to the EPI, although these contributions are proportional to the
static buckling and would vanish for flat planes. These numerical results can
be understood from a generic tight-binding model originally derived from the
LDA bands of YBa2Cu3O7. In the future, the role of anharmonicity of the
buckling-modes and the influence of the spin-fluctuations should be
investigated.Comment: 19 pages, 9 Postscript figures, Late
Composition Dependence of the Structure and Electronic Properties of Liquid Ga-Se Alloys Studied by Ab Initio Molecular Dynamics Simulation
Ab initio molecular dynamics simulation is used to study the structure and
electronic properties of the liquid Ga-Se system at the three compositions
GaSe, GaSe and GaSe, and of the GaSe and GaSe crystals. The
calculated equilibrium structure of GaSe crystal agrees well with available
experimental data. The neutron-weighted liquid structure factors calculated
from the simulations are in reasonable agreement with recent neutron
diffraction measurements. Simulation results for the partial radial
distribution functions show that the liquid structure is closely related to
that of the crystals. A close similarity between solid and liquid is also found
for the electronic density of states and charge density. The calculated
electronic conductivity decreases strongly with increasing Se content, in
accord with experimental measurements.Comment: REVTeX, 8 pages and 12 uuencoded PostScript figures, submitted to
Phys. Rev. B. corresponding author: [email protected]
Synthesis of Alkaline Earth Diazenides MAEN2 (MAE = Ca, Sr, Ba) by Controlled Thermal Decomposition of Azides under High Pressure
The alkaline earth diazenides MAEN2 with MAE = Ca, Sr and Ba were synthesized by a novel synthetic approach, namely, a controlled decomposition of the corresponding azides in a multianvil press at highpressure/ high-temperature conditions. The crystal structure of hitherto unknown calcium diazenide (space group I4/mmm (no. 139), a = 3.5747(6) Å, c = 5.9844(9) Å, Z = 2, wRp = 0.078) was solved and refined on the basis of powder X-ray diffraction data as well as that of SrN2 and BaN2. Accordingly, CaN2 is isotypic with SrN2 (space group I4/mmm (no. 139), a = 3.8054(2) Å, c = 6.8961(4) Å, Z = 2, wRp = 0.057) and the corresponding alkaline earth acetylenides (MAEC2) crystallizing in a tetragonally distorted NaCl structure type. In accordance with literature data, BaN2 adopts a more distorted structure in space group C2/c (no. 15) with a = 7.1608(4) Å, b = 4.3776(3) Å, c = 7.2188(4) Å, β = 104.9679(33)°, Z = 4 and wRp = 0.049). The N−N bond lengths of 1.202(4) Å in CaN2 (SrN2 1.239(4) Å, BaN2 1.23(2) Å) correspond well with a double-bonded dinitrogen unit confirming a diazenide ion [N2]2−. Temperature-dependent in situ powder X-ray diffractometry of the three alkaline earth diazenides resulted in formation of the corresponding subnitrides MAE2N (MAE = Ca, Sr, Ba) at higher temperatures. FTIR spectroscopy revealed a band at about 1380 cm−1 assigned to the N−N stretching vibration of the diazenide unit. Electronic structure calculations support the metallic character of alkaline earth diazenides
Calculated optical properties of Si, Ge, and GaAs under hydrostatic pressure
The macroscopic dielectric function in the random-phase-approximation without
local field effect has been implemented using the local density approximation
with an all electron, full-potential linear muffin-tin orbital basis-set. This
method is used to investigate the optical properties of the semiconductors Si,
Ge, and GaAs under hydrostatic pressure. The pressure dependence of the
effective dielectric function is compared to the experimental data of Go\~ni
and coworkers, and an excellent agreement is found when the so called
``scissors-operator'' shift (SOS) is used to account for the correct band gap
at . The effect of the semi-core states in the interband
transitions hardly changes the static dielectric function, ;
however, their contribution to the intensity of absorption for higher photon
energies is substantial. The spin-orbit coupling has a significant effect on
of Ge and GaAs, but not of Si. The peak in the
dynamical dielectric function is strongly underestimated for Si, but only
slightly for Ge and GaAs, suggesting that excitonic effects might be important
only for Si.Comment: 29 RevTex pages and 12 figs; in press in Physical Review
- …