2,178 research outputs found
Electronic structure of Ba(Fe,Ru)2As2 and Sr(Fe,Ir)2As2 alloys
The electronic structures of Ba(Fe,Ru)As and Sr(Fe,Ir)As are
investigated using density functional calculations. We find that these systems
behave as coherent alloys from the electronic structure point of view. In
particular, the isoelectronic substitution of Fe by Ru does not provide doping,
but rather suppresses the spin density wave characteristic of the pure Fe
compound by a reduction in the Stoner enhancement and an increase in the band
width due hybridization involving Ru. The electronic structure near the Fermi
level otherwise remains quite similar to that of BaFeAs. The
behavior of the Ir alloy is similar, except that in this case there is
additional electron doping
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
Effect of doping and pressure on magnetism and lattice structure of Fe-based superconductors
Using first principles calculations, we analyze structural and magnetic
trends as a function of charge doping and pressure in BaFeAs, and
compare to experimentally established facts. We find that density functional
theory, while accurately reproducing the structural and magnetic ordering at
ambient pressure, fails to reproduce some structural trends as pressure is
increased. Most notably, the Fe-As bondlength which is a gauge of the magnitude
of the magnetic moment, , is rigid in experiment, but soft in calculation,
indicating residual local Coulomb interactions. By calculating the magnitude of
the magnetic ordering energy, we show that the disruption of magnetic order as
a function of pressure or doping can be qualitatively reproduced, but that in
calculation, it is achieved through diminishment of , and therefore
likely does not reflect the same physics as detected in experiment. We also
find that the strength of the stripe order as a function of doping is strongly
site-dependent: magnetism decreases monotonically with the number of electrons
doped at the Fe site, but increases monotonically with the number of electrons
doped at the Ba site. Intra-planar magnetic ordering energy (the difference
between checkerboard and stripe orderings) and interplanar coupling both follow
a similar trend. We also investigate the evolution of the orthorhombic
distortion, as a function of , and find that in the
regime where experiment finds a linear relationship, our calculations are
impossible to converge, indicating that in density functional theory, the
transition is first order, signalling anomalously large higher order terms in
the Landau functional
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA functionals are also potentially more interesting for the electronic structure, in particular, when the potential is nonmultiplicative (i.e., when MGGAs are implemented in the generalized Kohn-Sham framework), which may help to get more accurate bandgaps. Here, we show that the calculation of bandgap of solids with MGGA functionals can also be done very accurately in a non-self-consistent manner. This scheme uses only the total energy and can, therefore, be very useful when the self-consistent implementation of a particular MGGA functional is not available. Since self-consistent MGGA calculations may be difficult to converge, the non-self-consistent scheme may also help to speed up the calculations. Furthermore, it can be applied to any other types of functionals, for which the implementation of the corresponding potential is not trivial
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
Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site
driven ferroelectricity, even though the average tolerance factor is
significantly smaller than unity and there is no stereochemically active A-site
ion. This is due to the frustration of tilt instabilities by A-site disorder.
There are very large off-centerings of the Li ions, which contribute strongly
to the anisotropy between the tetragonal and rhombohedral ferroelectric states,
yielding a tetragonal ground state even without strain coupling.Comment: 4 pages, 5 figure
Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7
A class of materials known as ``ferroelectric metals'' was discussed
theoretically by Anderson and Blount in 1965 [Phys. Rev. Lett. 14, 217 (1965)],
but to date no examples of this class have been reported. Here we present
measurements of the elastic moduli of Cd2Re2O7 through the 200 K
cubic-to-tetragonal phase transition. A Landau analysis of the moduli reveals
that the transition is consistent with Cd2Re2O7 being classified as a
``ferroelectric metal'' in the weaker sense described by Anderson and Blount
(loss of a center of symmetry). First-principles calculations of the lattice
instabilities indicate that the dominant lattice instability corresponds to a
two-fold degenerate mode with Eu symmetry, and that motions of the O ions
forming the O octahedra dominate the energetics of the transition.Comment: 4 pages, 2 figure
Evidence for magnetic clusters in BaCoO
Magnetic properties of the transition metal oxide BaCoO are analyzed on
the basis of the experimental and theoretical literature available via ab inito
calculations. These can be explained by assuming the material to be formed by
noninteracting ferromagnetic clusters of about 1.2 nm in diameter separated by
about 3 diameters. Above about 50 K, the so-called blocking temperature,
superparamagnetic behavior of the magnetic clusters occurs and, above 250 K,
paramagnetism sets in.Comment: 4 pages, 1 figur
The Herd Health and Welfare Index as a benchmarking tool for antimicrobial resistance
The occurrence of antimicrobial resistant microorganisms in livestock, especially ESBL-producing Escherichia coli (E.coli), is an increasing challenge (WHO, 2001). The aim of this project is to analyse the relationship between herd health and animal welfare on the one hand, evaluated by means of a self-developed Herd Health and Welfare Index (HHWI), and on the other the frequency of the antimicrobial resistant microorganisms. The developed HHWI described in this paper includes animal- oriented and management-based parameters that can be easily assessed at farm level, resulting in an easy-to-use benchmarking tool.
Within the FP7-EU research project EFFORT, the health and welfare quality of 180 pig herds in nine participating European countries are evaluated by using the parameters of the HHWI and the occurrence of ESBL-producing E. coli in the study herds by analysing faecal samples
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