Momentum dependent light scattering in insulating cuprates

We investigate the problem of inelastic x-ray scattering in the spin$-{1/2}$ Heisenberg model on the square lattice. We first derive a momentum dependent scattering operator for the $A_{1g}$ and $B_{1g}$ polarization geometries. On the basis of a spin-wave analysis, including magnon-magnon interactions and exact-diagonalizations, we determine the qualitative shape of the spectra. We argue that our results may be relevant to help interpret inelastic x-ray scattering experiments in the antiferromagnetic phase of the cuprates.Comment: 5 pages, 3 figures, to appear in PR

Orbital degeneracy as a source of frustration in LiNiO2_2

Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the presence of several singlet phases between the SU(4) symmetric point and a ferromagnetic phase, a conclusion supported by exact diagonalizations of finite clusters. We argue that one of the phases, characterized by a large number of low-lying singlets associated to dimer coverings of the triangular lattice, could explain the properties of LiNiO$_2$, while a ferro-orbital phase that lies nearby in parameter space leads to a new prediction for the magnetic properties of NaNiO$_2$.Comment: 18 pages, 17 figure

The Impact of an Oxygen Dopant in an ideal Bi-2212 Crystal

Recent scanning tunneling microscopy studies have shown that local nanoscale pairing inhomogenities are correlated with interstitial oxygen dopants in Bi-2212. Combining electrostatic and cluster calculations, in this paper the impact of a dopant on the local Madelung and charge transfer energies, magnetic exchange J, Zhang-Rice mobility, and interactions with the lattice is investigated. It is found that electrostatic modifications locally increases the charge transfer energy and slightly suppresses J. It is further shown that coupling to c-axis phonons is strongly modified near the dopant. The combined effects of electrostatic modifications and coupling to the lattice yield broadened spectral features, reduced charge gap energies, and a sizable local increase of J. This implies a strong local interplay between antiferromagnetism, polarons, and superconducting pairing.Comment: 4 figure

Cu KK-edge Resonant Inelastic X-Ray Scattering in Edge-Sharing Cuprates

We present calculations for resonant inelastic x-ray scattering (RIXS) in edge-shared copper oxide systems, such as CuGeO$_{3}$ and Li$_{2}$CuO$_{2}$, appropriate for hard x-ray scattering where the photoexcited electron lies above oxygen 2p and copper 3d orbital energies. We perform exact diagonalizations of the multi-band Hubbard and determine the energies, orbital character and resonance profiles of excitations which can be probed via RIXS. We find excellent agreement with recent results on Li$_{2}$CuO$_{2}$ and CuGeO$_{3}$ in the 2-7 eV photon energy loss range.Comment: Updated with new data, expanded 9 pages, 9 figure

Spin configurations in hard-soft coupled bilayer systems: from rigid magnet to exchange spring transitions

We investigate equilibrium properties of an exchange-spring magnetic system constituted of a soft layer (e.g. Fe) of a given thickness on top of a hard magnetic layer (e.g. FePt). The magnetization profile M(z) as a function of the atomic position ranging from the bottom of the hard layer to the top of the soft layer is obtained in two cases with regard to the hard layer: i) in the case of a rigid interface (the FePt layer is a single layer), the profile is obtained analytically as the exact solution of a sine-Gordon equation with Cauchy's boundary conditions. Additional numerical simulations also confirm this result. Asymptotic expressions of M(z) show a linear behavior near the bottom and the top of the soft layer. In addition, a critical value of the number of atomic planes in the soft layer, that is necessary for the onset of spin deviations, is obtained in terms of the anisotropy and exchange coupling between the adjacent plane in the soft layer. ii) in the case of a relaxed interface (the FePt layer is a multilayer), the magnetization profile is obtained numerically for various Fe and FePt films thicknesses and applied field.Comment: 10 pages, 9 figures, PRB submitted (12-07-2010

Unraveling the Nature of Charge Excitations in La2_2CuO4_4 with Momentum-Resolved Cu KK-edge Resonant Inelastic X-ray Scattering

Results of model calculations using exact diagonalization reveal the orbital character of states associated with different Raman loss peaks in Cu $K$-edge resonant inelastic X-ray scattering (RIXS) from La$_{2}$CuO$_{4}$. The model includes electronic orbitals necessary to highlight non-local Zhang-Rice singlet, charge transfer and $d$-$d$ excitations, as well as states with apical oxygen 2$p_z$ character. The dispersion of these excitations is discussed with prospects for resonant final state wave-function mapping. A good agreement with experiments emphasizes the substantial multi-orbital character of RIXS profiles in the energy transfer range 1-6 eV.Comment: Original: 4.5 pages. Replaced: 4 pages and 4 figures with updated content and reference

ORB5: a global electromagnetic gyrokinetic code using the PIC approach in toroidal geometry

This paper presents the current state of the global gyrokinetic code ORB5 as an update of the previous reference [Jolliet et al., Comp. Phys. Commun. 177 409 (2007)]. The ORB5 code solves the electromagnetic Vlasov-Maxwell system of equations using a PIC scheme and also includes collisions and strong flows. The code assumes multiple gyrokinetic ion species at all wavelengths for the polarization density and drift-kinetic electrons. Variants of the physical model can be selected for electrons such as assuming an adiabatic response or a ``hybrid'' model in which passing electrons are assumed adiabatic and trapped electrons are drift-kinetic. A Fourier filter as well as various control variates and noise reduction techniques enable simulations with good signal-to-noise ratios at a limited numerical cost. They are completed with different momentum and zonal flow-conserving heat sources allowing for temperature-gradient and flux-driven simulations. The code, which runs on both CPUs and GPUs, is well benchmarked against other similar codes and analytical predictions, and shows good scalability up to thousands of nodes