250 research outputs found
Screening in YBCO at large wave vectors
We present experimental inelastic x-ray scattering (IXS) and ab initio
time-dependent density-functional-theory (TDDFT) studies of YBa2Cu3O7-{\delta}.
The response of the low-lying Ba 5p and Y 4p core electrons is shown to
interact strongly with the Cu 3d and O 2p excitations, with important
consequences on screening. The agreement between IXS and TDDFT results is
excellent, apart from a new type of excitations, mainly related to loosely
bound Ba electrons and significantly affected by correlations. This points to
correlation mechanisms not fully described by TDDFT that might have a role in
giving rise to antiscreening.Comment: 6 pages, 3 figure
Resonant Inelastic X-ray Scattering on Spin-Orbit Coupled Insulating Iridates
We determine how the elementary excitations of iridium-oxide materials, which
are dominated by a strong relativistic spin-orbit coupling, appear in Resonant
Inelastic X-ray Scattering (RIXS). Whereas the RIXS spectral weight at the L2
x-ray edge vanishes, we find it to be strong at the L3-edge. Applying this to
Sr2IrO4, we observe that RIXS, besides being sensitive to local doublet to
quartet transitions, meticulously maps out the strongly dispersive delocalized
excitations of the low-lying spin-orbit doublets.Comment: 4 pages, 3 figure
Magnetic circular dichroism in the 2p4d x-ray emission of EuO
Magnetic circular dichroism is observed for ferromagnetic EuO (T C 569 K) in the b2,15 fluorescence at
incident photon energies resonant with the 2p 3/2 excitation. The dichroism is dominated by exchange interac-tion
between the localized 4 f electrons and the final state 4d core hole. The spectral shapes obtained by atomic
multiplet calculations for the 2p4d emission show good agreement with the experimental data
Universal Short-time Behaviour of the Dynamic Fully Frustrated XY Model
With Monte Carlo methods we investigate the dynamic relaxation of the fully
frustrated XY model in two dimensions below or at the Kosterlitz-Thouless phase
transition temperature. Special attention is drawn to the sublattice structure
of the dynamic evolution. Short-time scaling behaviour is found and
universality is confirmed. The critical exponent is measured for
different temperature and with different algorithms.Comment: 18 pages, LaTeX, 8 ps-figure
Magnetic Excitations in La2CuO4 probed by Indirect Resonant Inelastic X-ray Scattering
Recent experiments on LaCuO suggest that indirect resonant inelastic
X-ray scattering (RIXS) might provide a probe for transversal spin dynamics. We
present in detail a systematic expansion of the relevant magnetic RIXS cross
section by using the ultrashort core-hole lifetime (UCL) approximation. We
compute the scattering intensity and its momentum dependence in leading order
of the UCL expansion. The scattering is due to two-magnon processes and is
calculated within a linear spin-wave expansion of the Heisenberg spin model for
this compound, including longer range and cyclic spin interactions. We observe
that the latter terms in the Hamiltonian enhance the first moment of the
spectrum if they strengthen the antiferromagnetic ordering. The theoretical
spectra agree very well with experimental data, including the observation that
scattering intensity vanishes for the transferred momenta and
. We show that at finite temperature there is an
additional single-magnon contribution to the scattering with a spectral weight
proportional to . We also compute the leading corrections to the UCL
approximation and find them to be small, putting the UCL results on a solid
basis. All this univocally points to the conclusion that the observed low
temperature RIXS intensity in LaCuO is due to two-magnon scattering.Comment: 11 pages, 13 figures, Phys. Rev. B 77, 134428 (2008) (v4: corrected
figs 7
Inelastic Scattering from Core-electrons: a Multiple Scattering Approach
The real-space multiple-scattering (RSMS) approach is applied to model
non-resonant inelastic scattering from deep core electron levels over a broad
energy spectrum. This approach is applicable to aperiodic or periodic systems
alike and incorporates ab initio, self-consistent electronic structure and
final state effects. The approach generalizes to finite momentum transfer a
method used extensively to model x-ray absorption spectra (XAS), and includes
both near edge spectra and extended fine structure. The calculations can be
used to analyze experimental results of inelastic scattering from
core-electrons using either x-ray photons (NRIXS) or electrons (EELS). In the
low momentum transfer region (the dipole limit), these inelastic loss spectra
are proportional to those from XAS. Thus their analysis can provide similar
information about the electronic and structural properties of a system. Results
for finite momentum transfer yield additional information concerning monopole,
quadrupole, and higher couplings. Our results are compared both with experiment
and with other theoretical calculations.Comment: 11 pages, 8 figures. Submitted to Phys. Rev.
Imaging density disturbances in water with 41.3 attosecond time resolution
We show that the momentum flexibility of inelastic x-ray scattering may be
exploited to invert its loss function, alowing real time imaging of density
disturbances in a medium. We show the disturbance arising from a point source
in liquid water, with a resolution of 41.3 attoseconds (
sec) and 1.27 ( cm). This result is used to
determine the structure of the electron cloud around a photoexcited molecule in
solution, as well as the wake generated in water by a 9 MeV gold ion. We draw
an analogy with pump-probe techniques and suggest that energy-loss scattering
may be applied more generally to the study of attosecond phenomena.Comment: 4 pages, 4 color figure
Multiplet ligand-field theory using Wannier orbitals
We demonstrate how ab initio cluster calculations including the full Coulomb
vertex can be done in the basis of the localized, generalized Wannier orbitals
which describe the low-energy density functional (LDA) band structure of the
infinite crystal, e.g. the transition metal 3d and oxygen 2p orbitals. The
spatial extend of our 3d Wannier orbitals (orthonormalized Nth order muffin-tin
orbitals) is close to that found for atomic Hartree-Fock orbitals. We define
Ligand orbitals as those linear combinations of the O 2p Wannier orbitals which
couple to the 3d orbitals for the chosen cluster. The use of ligand orbitals
allows for a minimal Hilbert space in multiplet ligand-field theory
calculations, thus reducing the computational costs substantially. The result
is a fast and simple ab initio theory, which can provide useful information
about local properties of correlated insulators. We compare results for NiO,
MnO and SrTiO3 with x-ray absorption, inelastic x-ray scattering, and
photoemission experiments. The multiplet ligand field theory parameters found
by our ab initio method agree within ~10% to known experimental values
Monte Carlo Simulation of the Short-time Behaviour of the Dynamic XY Model
Dynamic relaxation of the XY model quenched from a high temperature state to
the critical temperature or below is investigated with Monte Carlo methods.
When a non-zero initial magnetization is given, in the short-time regime of the
dynamic evolution the critical initial increase of the magnetization is
observed. The dynamic exponent is directly determined. The results
show that the exponent varies with respect to the temperature.
Furthermore, it is demonstrated that this initial increase of the magnetization
is universal, i.e. independent of the microscopic details of the initial
configurations and the algorithms.Comment: 14 pages with 5 figures in postscrip
Dynamic Simulations of the Kosterlitz-Thouless Phase Transition
Based on the short-time dynamic scaling form, a novel dynamic approach is
proposed to tackle numerically the Kosterlitz-Thouless phase transition. Taking
the two-dimensional XY model as an example, the exponential divergence of the
spatial correlation length, the transition temperature and all
critical exponents are computed. Compared with Monte Carlo simulations in
equilibrium, we obtain data at temperatures nearer to .Comment: to appear in Phys. Rev. E in Rapid Communicatio
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