463 research outputs found
Pressure-induced phase transition in the electronic structure of palladium nitride
We present a combined theoretical and experimental study of the electronic
structure and equation of state (EOS) of crystalline PdN2. The compound forms
above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show
that the EOS cannot be accurately described within either the local density or
generalized gradient approximations. The Heyd-Scuseria-Ernzerhof
exchange-correlation functional (HSE06), however, provides very good agreement
with experimental data. We explain the strong pressure dependence of the Raman
intensities in terms of a similar dependence of the calculated band gap, which
closes just below 11 GPa. At this pressure, the HSE06 functional predicts a
first-order isostructural transition accompanied by a pronounced elastic
instability of the longitudinal-acoustic branches that provides the mechanism
for the experimentally observed decomposition. Using an extensive Wannier
function analysis, we show that the structural transformation is driven by a
phase transition of the electronic structure, which is manifested by a
discontinuous change in the hybridization between Pd-d and N-p electrons as
well as a conversion from single to triple bonded nitrogen dimers. We argue for
the possible existence of a critical point for the isostructural transition, at
which massive fluctuations in both the electronic as well as the structural
degrees of freedom are expected.Comment: 9 pages, 12 figures. Revised version corrects minor typographical
error
Formation of new microdistricts area within the sanitary protection zone of the Tomsk underground water intake
Investigation of the chemical vicinity of crystal defects in ion-irradiated Mg and AZ31 with coincident Doppler broadening spectroscopy
Crystal defects in magnesium and magnesium based alloys like AZ31 are of
major importance for the understanding of their macroscopic properties. We have
investigated defects and their chemical surrounding in Mg and AZ31 on an atomic
scale with Doppler broadening spectroscopy of the positron annihilation
radiation. In these Doppler spectra the chemical information and the defect
contribution have to be thoroughly separated. For this reason samples of
annealed Mg were irradiated with Mg-ions in order to create exclusively
defects. In addition Al- and Zn-ion irradiation on Mg-samples was performed in
order to create samples with defects and impurity atoms. The ion irradiated
area on the samples was investigated with laterally and depth resolved positron
Doppler broadening spectroscopy (DBS) and compared with preceding
SRIM-simulations of the vacancy distribution, which are in excellent agreement.
The investigation of the chemical vicinity of crystal defects in AZ31 was
performed with coincident Doppler broadening spectroscopy (CDBS) by comparing
Mg-ion irradiated AZ31 with Mg-ion irradiated Mg. No formation of
solute-vacancy complexes was found due to the ion irradiation, despite the high
defect mobility.Comment: Submitted to Physical Review B on March 20 20076. Revised version
submitted on September 28 2007. Accepted on October 19 200
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields
Nonlinear screening of electric depolarization fields, generated by a stripe
domain structure in a ferroelectric grain of a polycrystalline material, is
studied within a semiconductor model of ferroelectrics. It is shown that the
maximum strength of local depolarization fields is rather determined by the
electronic band gap than by the spontaneous polarization magnitude.
Furthermore, field screening due to electronic band bending and due to presence
of intrinsic defects leads to asymmetric space charge regions near the grain
boundary, which produce an effective dipole layer at the surface of the grain.
This results in the formation of a potential difference between the grain
surface and its interior of the order of 1 V, which can be of either sign
depending on defect transition levels and concentrations. Exemplary acceptor
doping of BaTiO3 is shown to allow tuning of the said surface potential in the
region between 0.1 and 1.3 V.Comment: 14 pages, 11 figures, submitted to J. Appl. Phy
Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in
particular represent a challenging class of materials due to pronounced
spin-orbit coupling and subtle interactions between d and f states that cannot
be reproduced by standard density functional theory (DFT). Here a detailed
investigation of the electronic band structure of LaBr_3 using the
quasi-particle self-consistent GW (QPscGW) method is presented. This
parameter-free approach is shown to yield an excellent description of the
electronic structure of LaBr_3. Specifically it is able to reproduce the band
gap, the correct level ordering and spacing of the 4f and 5d states, as well as
the spin-orbit splitting of La-derived states. The QPscGW results are
subsequently used to benchmark several computationally less demanding
techniques including DFT+U, hybrid exchange-correlation functionals, and the
G_0W_0 method. Spin-orbit coupling is included self-consistently at each QPscGW
iteration and maximally localized Wannier functions are used to interpolate
quasi-particle energies. The QPscGW results provide an excellent starting point
for investigating the electronic structure of excited states, charge
self-trapping, and activator ions in LaBr_3 and related materials.Comment: 8 pages, 7 figure
Recommended from our members
Does mode of administration affect health-related quality-of-life outcomes after stroke?
Telephone interviews and postal surveys may be a resource-efficient way of assessing health-related quality-of-life post-stroke, if they produce data equivalent to face-to-face interviews. This study explored whether telephone interviews and postal surveys of the Stroke and Aphasia Quality of Life Scale (SAQOL-39g) yielded similar results to face-to-face interviews. Participants included people with aphasia and comprised two groups: group one (n =22) were 3-6 months post-stroke; group two (n =26) were ≥1 year post-stroke. They completed either a face-to-face and a telephone interview or a face-to-face interview and a postal survey of the SAQOL-39g. Response rates were higher for group two (87%) than for group one (72-77%). There were no significant differences between respondents and non-respondents on demographics, co-morbidities, stroke severity, or communication impairment. Concordance between face-to-face and telephone administrations (.90-.98) was excellent; and very good-excellent between face-to-face and postal administrations (.84-.96), although scores in postal administrations were lower (significant for psychosocial domain and overall SAQOL-39g in group two). These findings suggest that the SAQOL-39g yields similar results in different modes of administration. Researchers and clinicians may employ alternative modes, particularly in the longer term post-stroke, in order to reduce costs or facilitate clients with access difficulties
Inhomogeneity of the intrinsic magnetic field in superconducting YBa2Cu3OX compounds as revealed by rare-earth EPR-probe
X-band electron paramagnetic resonance on doped Er3+ and Yb3+ ions in
Y0.99(Yb,Er)0.01Ba2Cu3OX compounds with different oxygen contents in the wide
temperature range (4-120)K have been made. In the superconducting species, the
strong dependencies of the linewidth and resonance line position from the sweep
direction of the applied magnetic field are revealed at the temperatures
significantly below TC. The possible origins of the observed hysteresis are
analyzed. Applicability of the presented EPR approach to extract information
about the dynamics of the flux-line lattice and critical state parameters
(critical current density, magnetic penetration depth, and characteristic
spatial scale of the inhomogeneity) is discussedComment: 17 pages, 5 Figures. Renewed versio
Social Determinants of Long Lasting Insecticidal Hammock-Use Among the Ra-Glai Ethnic Minority in Vietnam: Implications for Forest Malaria Control
BACKGROUND: Long-lasting insecticidal hammocks (LLIHs) are being evaluated as an additional malaria prevention tool in settings where standard control strategies have a limited impact. This is the case among the Ra-glai ethnic minority communities of Ninh Thuan, one of the forested and mountainous provinces of Central Vietnam where malaria morbidity persist due to the sylvatic nature of the main malaria vector An. dirus and the dependence of the population on the forest for subsistence - as is the case for many impoverished ethnic minorities in Southeast Asia. METHODS: A social science study was carried out ancillary to a community-based cluster randomized trial on the effectiveness of LLIHs to control forest malaria. The social science research strategy consisted of a mixed methods study triangulating qualitative data from focused ethnography and quantitative data collected during a malariometric cross-sectional survey on a random sample of 2,045 study participants. RESULTS: To meet work requirements during the labor intensive malaria transmission and rainy season, Ra-glai slash and burn farmers combine living in government supported villages along the road with a second home at their fields located in the forest. LLIH use was evaluated in both locations. During daytime, LLIH use at village level was reported by 69.3% of all respondents, and in forest fields this was 73.2%. In the evening, 54.1% used the LLIHs in the villages, while at the fields this was 20.7%. At night, LLIH use was minimal, regardless of the location (village 4.4%; forest 6.4%). DISCUSSION: Despite the free distribution of insecticide-treated nets (ITNs) and LLIHs, around half the local population remains largely unprotected when sleeping in their forest plot huts. In order to tackle forest malaria more effectively, control policies should explicitly target forest fields where ethnic minority farmers are more vulnerable to malaria
Nutritive value of forages as affected by soil and climatic differences
Effects of environment on the performance of beef steers
in Kansas have been studied since 1962. The experiments, in
three phases, have included seven feedlot trials and one digestion
trial
Exploring CEvNS with NUCLEUS at the Chooz Nuclear Power Plant
Coherent elastic neutrino-nucleus scattering (CENS) offers a unique way
to study neutrino properties and to search for new physics beyond the Standard
Model. Nuclear reactors are promising sources to explore this process at low
energies since they deliver large fluxes of (anti-)neutrinos with typical
energies of a few MeV. In this paper, a new-generation experiment to study
CENS is described. The NUCLEUS experiment will use cryogenic detectors
which feature an unprecedentedly low energy threshold and a time response fast
enough to be operated in above-ground conditions. Both sensitivity to
low-energy nuclear recoils and a high event rate tolerance are stringent
requirements to measure CENS of reactor antineutrinos. A new experimental
site, denoted the Very-Near-Site (VNS) at the Chooz nuclear power plant in
France is described. The VNS is located between the two 4.25 GW
reactor cores and matches the requirements of NUCLEUS. First results of on-site
measurements of neutron and muon backgrounds, the expected dominant background
contributions, are given. In this paper a preliminary experimental setup with
dedicated active and passive background reduction techniques is presented.
Furthermore, the feasibility to operate the NUCLEUS detectors in coincidence
with an active muon-veto at shallow overburden is studied. The paper concludes
with a sensitivity study pointing out the promising physics potential of
NUCLEUS at the Chooz nuclear power plant
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