4,931 research outputs found
A simple, efficient, and general treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids
We present a general scheme for treating the integrable singular terms within
exact exchange (EXX) Kohn-Sham or Hartree-Fock (HF) methods for periodic
solids. We show that the singularity corrections for treating these
divergencies depend only on the total number and the positions of k-points and
on the lattice vectors, in particular the unit cell volume, but not on the
particular positions of atoms within the unit cell. The method proposed here to
treat the singularities constitutes a stable, simple to implement, and general
scheme that can be applied to systems with arbitrary lattice parameters within
either the EXX Kohn-Sham or the HF formalism. We apply the singularity
correction to a typical symmetric structure, diamond, and to a more general
structure, trans-polyacetylene. We consider the effect of the singularity
corrections on volume optimisations and k-point convergence. While the
singularity corrections clearly depends on the total number of k-points, it
exhibits a remarkably small dependence upon the choice of the specific
arrangement of the k-points.Comment: 24 pages, 5 Figures, re-submitted to Phys. Rev. B after revision
Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6
In attempt to explore half-metallic properties of the double perovskites
Sr2-xYxVMoO6 and Sr2-xYxVTcO6, we construct an effective low-energy model,
which describes the behavior of the t2g-states of these compounds. All
parameters of such model are derived rigorously on the basis of
first-principles electronic structure calculations. In order to solve this
model we employ the optimized effective potential method and treat the
correlation interactions in the random phase approximation. Although
correlation interactions considerably reduce the intraatomic exchange splitting
in comparison with the Hartree-Fock method, this splitting still substantially
exceeds the typical values obtained in the local-spin-density approximation
(LSDA), which alters many predictions based on the LSDA. Our main results are
summarized as follows: (i) all ferromagnetic states are expected to be
half-metallic. However, their energies are generally higher than those of the
ferrimagnetic ordering between V- and Mo/Tc-sites (except Sr2VMoO6); (ii) all
ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no
half-metallic antiferromagnetism has been found; (iii) moreover, many of the
ferrimagnetic structures appear to be unstable with respect to the spin-spiral
alignment. Thus, the true magnetic ground state of the most of these systems is
expected to be more complex. In addition, we discuss several methodological
issues related to the nonuniqueness of the effective potential for the magnetic
half-metallic and insulating states.Comment: 15 pages, 9 figure
Transition from Gaussian-orthogonal to Gaussian-unitary ensemble in a microwave billiard with threefold symmetry
Recently it has been shown that time-reversal invariant systems with discrete
symmetries may display in certain irreducible subspaces spectral statistics
corresponding to the Gaussian unitary ensemble (GUE) rather than to the
expected orthogonal one (GOE). A Kramers type degeneracy is predicted in such
situations. We present results for a microwave billiard with a threefold
rotational symmetry and with the option to display or break a reflection
symmetry. This allows us to observe the change from GOE to GUE statistics for
one subset of levels. Since it was not possible to separate the three
subspectra reliably, the number variances for the superimposed spectra were
studied. The experimental results are compared with a theoretical and numerical
study considering the effects of level splitting and level loss
The photometric properties of a vast stellar substructure in the outskirts of M33
We have surveyed sq.degrees surrounding M33 with CFHT MegaCam in the
g and i filters, as part of the Pan-Andromeda Archaeological Survey. Our
observations are deep enough to resolve the top 4mags of the red giant branch
population in this galaxy. We have previously shown that the disk of M33 is
surrounded by a large, irregular, low-surface brightness substructure. Here, we
quantify the stellar populations and structure of this feature using the PAndAS
data. We show that the stellar populations of this feature are consistent with
an old population with dex and an interquartile range in
metallicity of dex. We construct a surface brightness map of M33 that
traces this feature to mags\,arcsec. At these low surface
brightness levels, the structure extends to projected radii of kpc from
the center of M33 in both the north-west and south-east quadrants of the
galaxy. Overall, the structure has an "S-shaped" appearance that broadly aligns
with the orientation of the HI disk warp. We calculate a lower limit to the
integrated luminosity of the structure of mags, comparable to a
bright dwarf galaxy such as Fornax or AndII and slightly less than $1\$ of the
total luminosity of M33. Further, we show that there is tentative evidence for
a distortion in the distribution of young stars near the edge of the HI disk
that occurs at similar azimuth to the warp in HI. The data also hint at a
low-level, extended stellar component at larger radius that may be a M33 halo
component. We revisit studies of M33 and its stellar populations in light of
these new results, and we discuss possible formation scenarios for the vast
stellar structure. Our favored model is that of the tidal disruption of M33 in
its orbit around M31.Comment: Accepted for publication in ApJ. 17 figures. ApJ preprint forma
The spin angular gradient approximation in the density functional theory
A spin angular gradient approximation for the exchange correlation magnetic
field in the density functional formalism is proposed. The usage of such
corrections leads to a consistent spin dynamical approach beyond the local
approximation. The proposed technique does not contain any approximations for
the form of potential and can be used in modern full potential band structure
methods. The obtained results indicate that the direct 'potential' exchange in
3d magnets is rather small compared to the indirect 'kinetic' exchange, thus
justifies the dynamical aspect of the local density approximation in 3d metals
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