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 $\theta$ 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 La$_2$CuO$_4$ 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 ${\bf q} = (0,0)$ and ${\bf q} = (\pi,\pi)$. We show that at finite temperature there is an additional single-magnon contribution to the scattering with a spectral weight proportional to $T^3$. 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 La$_2$CuO$_4$ 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 ($4.13 \times 10^{-17}$ sec) and 1.27 $\AA$ ($1.27 \times 10^{-8}$ 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 $\theta$ is directly determined. The results show that the exponent $\theta$ 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 $T_{KT}$ and all critical exponents are computed. Compared with Monte Carlo simulations in equilibrium, we obtain data at temperatures nearer to $T_{KT}$.Comment: to appear in Phys. Rev. E in Rapid Communicatio