1,002 research outputs found
Size-dependent Surface States on Strained Cobalt Nanoislands on Cu(111)
Low-temperature scanning tunneling spectroscopy over Co nanoislands on
Cu(111) showed that the surface states of the islands vary with their size.
Occupied states exhibit a sizeable downward energy shift as the island size
decreases. The position of the occupied states also significantly changes
across the islands. Atomic-scale simulations and ab inito calculations
demonstrate that the driving force for the observed shift is related to
size-dependent mesoscopic relaxations in the nanoislands.Comment: 4 pages, 4 figure
Transport properties and the anisotropy of Ba_{1-x}K_xFe_2As_2 single crystals in normal and superconducting states
The transport and superconducting properties of Ba_{1-x}K_xFe_2As_2 single
crystals with T_c = 31 K were studied. Both in-plane and out-of plane
resistivity was measured by modified Montgomery method. The in-plane
resistivity for all studied samples, obtained in the course of the same
synthesis, is almost the same, unlike to the out-of plane resistivity, which
differ considerably. We have found that the resistivity anisotropy
\gamma=\rho_c /\rho_{ab} is almost temperature independent and lies in the
range 10-30 for different samples. This, probably, indicates on the extrinsic
nature of high out-of-plane resistivity, which may appear due to the presence
of the flat defects along Fe-As layers in the samples. This statement is
supported by comparatively small effective mass anisotropy, obtained from the
upper critical field measurements, and from the observation of the so-called
"Friedel transition", which indicates on the existence of some disorder in the
samples in c-direction.Comment: 5 pages, 5 figure
Lattice Distortion and Magnetism of 3d- Perovskite Oxides
Several puzzling aspects of interplay of the experimental lattice distortion
and the the magnetic properties of four narrow -band perovskite oxides
(YTiO, LaTiO, YVO, and LaVO) are clarified using results of
first-principles electronic structure calculations. First, we derive parameters
of the effective Hubbard-type Hamiltonian for the isolated bands using
newly developed downfolding method for the kinetic-energy part and a hybrid
approach, based on the combination of the random-phase approximation and the
constraint local-density approximation, for the screened Coulomb interaction
part. Then, we solve the obtained Hamiltonian using a number of techniques,
including the mean-field Hartree-Fock (HF) approximation, the second-order
perturbation theory for the correlation energy, and a variational superexchange
theory. Even though the crystal-field splitting is not particularly large to
quench the orbital degrees of freedom, the crystal distortion imposes a severe
constraint on the form of the possible orbital states, which favor the
formation of the experimentally observed magnetic structures in YTiO,
YVO_, and LaVO even at the HF level. Beyond the HF approximation, the
correlations effects systematically improve the agreement with the experimental
data. Using the same type of approximations we could not reproduce the correct
magnetic ground state of LaTiO. However, we expect that the situation may
change by systematically improving the level of approximations for dealing with
the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available
via e-mai
Disclinations, dislocations and continuous defects: a reappraisal
Disclinations, first observed in mesomorphic phases, are relevant to a number
of ill-ordered condensed matter media, with continuous symmetries or frustrated
order. They also appear in polycrystals at the edges of grain boundaries. They
are of limited interest in solid single crystals, where, owing to their large
elastic stresses, they mostly appear in close pairs of opposite signs. The
relaxation mechanisms associated with a disclination in its creation, motion,
change of shape, involve an interplay with continuous or quantized dislocations
and/or continuous disclinations. These are attached to the disclinations or are
akin to Nye's dislocation densities, well suited here. The notion of 'extended
Volterra process' takes these relaxation processes into account and covers
different situations where this interplay takes place. These concepts are
illustrated by applications in amorphous solids, mesomorphic phases and
frustrated media in their curved habit space. The powerful topological theory
of line defects only considers defects stable against relaxation processes
compatible with the structure considered. It can be seen as a simplified case
of the approach considered here, well suited for media of high plasticity
or/and complex structures. Topological stability cannot guarantee energetic
stability and sometimes cannot distinguish finer details of structure of
defects.Comment: 72 pages, 36 figure
Zero-temperature generalized phase diagram of the 4d transition metals under pressure
We use an accurate implementation of density functional theory (DFT) to
calculate the zero-temperature generalized phase diagram of the 4 series of
transition metals from Y to Pd as a function of pressure and atomic number
. The implementation used is full-potential linearized augmented plane waves
(FP-LAPW), and we employ the exchange-correlation functional recently developed
by Wu and Cohen. For each element, we obtain the ground-state energy for
several crystal structures over a range of volumes, the energy being converged
with respect to all technical parameters to within meV/atom. The
calculated transition pressures for all the elements and all transitions we
have found are compared with experiment wherever possible, and we discuss the
origin of the significant discrepancies. Agreement with experiment for the
zero-temperature equation of state is generally excellent. The generalized
phase diagram of the 4 series shows that the major boundaries slope towards
lower with increasing for the early elements, as expected from the
pressure induced transfer of electrons from states to states, but are
almost independent of for the later elements. Our results for Mo indicate a
transition from bcc to fcc, rather than the bcc-hcp transition expected from
- transfer.Comment: 28 pages and 10 figures. Submitted to Phys. Rev.
Magnetic tight-binding and the iron-chromium enthalpy anomaly
We describe a self consistent magnetic tight-binding theory based in an
expansion of the Hohenberg-Kohn density functional to second order, about a non
spin polarised reference density. We show how a first order expansion about a
density having a trial input magnetic moment leads to the Stoner--Slater rigid
band model. We employ a simple set of tight-binding parameters that accurately
describes electronic structure and energetics, and show these to be
transferable between first row transition metals and their alloys. We make a
number of calculations of the electronic structure of dilute Cr impurities in
Fe which we compare with results using the local spin density approximation.
The rigid band model provides a powerful means for interpreting complex
magnetic configurations in alloys; using this approach we are able to advance a
simple and readily understood explanation for the observed anomaly in the
enthalpy of mixing.Comment: Submitted to Phys Rev
Resonance in One--Dimensional Fermi--Edge Singularity
The problem of the Fermi--edge singularity in a one--dimensional
Tomonaga--Luttinger liquid is reconsidered. The backward scattering of the
conduction band electrons on the impurity--like hole in the valence band is
analyzed by mapping the problem onto a Coulomb gas theory. For the case when
the electron--electron interaction is repulsive the obtained exponent of the
one--dimensional Fermi--edge singularity appears to be different from the
exponent found in the previous studies. It is shown that the infrared physics
of the Fermi--edge singularity in the presence of backward scattering and
electron--electron repulsion resembles the physics of the Kondo problem.Comment: 38 pages and 1 figure, to be published in PR
Scattering theory on graphs (2): the Friedel sum rule
We consider the Friedel sum rule in the context of the scattering theory for
the Schr\"odinger operator -\Dc_x^2+V(x) on graphs made of one-dimensional
wires connected to external leads. We generalize the Smith formula for graphs.
We give several examples of graphs where the state counting method given by the
Friedel sum rule is not working. The reason for the failure of the Friedel sum
rule to count the states is the existence of states localized in the graph and
not coupled to the leads, which occurs if the spectrum is degenerate and the
number of leads too small.Comment: 20 pages, LaTeX, 6 eps figure
Transport Coefficients of the Anderson Model via the Numerical Renormalization Group
The transport coefficients of the Anderson model are calculated by extending
Wilson's NRG method to finite temperature Green's functions. Accurate results
for the frequency and temperature dependence of the single--particle spectral
densities and transport time are obtained and used to extract
the temperature dependence of the transport coefficients in the strong
correlation limit. The low temperature anomalies in the resistivity, ,
thermopower, , thermal conductivity and Hall coefficient,
, are discussed. All quantities exhibit the expected Fermi liquid
behaviour at low temperature with power law dependecies on in very
good agreement with analytic results based on Fermi liquid theory. Scattering
of conduction electrons in higher, , angular momentum channels is also
considered and an expression is derived for the corresponding transport time
and used to discuss the influence of non--resonant scattering on the transport
properties.Comment: 45 pages, RevTeX, 28 figures, available on reques
PathOrganic – Risks and Recommendations Regarding Human Pathogens in Organic Vegetable Production Chains
PathOrganic assesses risks associated with the consumption of fresh and minimally
processed vegetables due to the prevalence of bacterial human pathogens in plant
produce. The project evaluates whether organic production poses a risk on food safety,
taking into consideration sources of pathogen transmission (e.g. animal manure).
The project also explores whether organic versus conventional production practices
may reduce the risk of pathogen manifestation. In Europe, vegetable-linked outbreaks
are not well investigated. A conceptual model together with novel sampling strategies
and specifically adjusted methods provides the basis for large-scale surveys of organically
grown plant produce in five European countries. Critical control points are
determined and evaluated and factors contributing to a food safety problem are analyzed
in greenhouse and field experiments. The project aims at developing a quantitative
risk assessment model and at formulating recommendations for improving food
safety in organic vegetable production
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