Related papers: A Wannier orbital based method for resonant inelas…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
The spectacular physical properties of quantum materials based on transition metal, rare earth, and actinide elements continue to challenge our comprehension of solid state physics and chemistry. The electronic states of these materials are…
We present a non-perturbative, divergence-free series expansion of Green's functions using effective operators. The method is especially suited for computing correlators of complex operators as a series of correlation functions of simpler…
Su-Schrieffer-Heeger (SSH)-like electron-phonon (e-ph) interactions can drive the formation of light (bi)polarons and several novel states of matter. It is, therefore, prudent to develop experimental protocols for identifying such couplings…
We study the magnetic resonant x-ray scattering (RXS) spectra around the $K$ edge of Cu in KCuF$_3$ on the basis of an {\em ab initio} calculation. We use the full-potential linearlized augmented plane wave method in the LDA$+U$ scheme, and…
Element- and site-specific resonant inelastic x-ray scattering spectroscopy (RIXS) is employed to investigate electron correlation effects in {$\rm NaV_2O_5$}. In contrast to single photon techniques, RIXS at the vanadium $L_3$ edge is able…
Orbital degrees of freedom play a major role in the physics of many strongly correlated transition metal compounds. However, they are still very difficult to access experimentally, in particular by neutron scattering. We propose here how to…
We develop a phenomenological theory to predict the characteristic features of the momentum-dependent scattering amplitude in resonant inelastic x-ray scattering (RIXS) at the energy scale of the superconducting gap in iron-based…
We investigate electronic excitations in La2-x(Br,Sr)xCuO4 using resonant inelastic x-ray scattering (RIXS) at the oxygen K edge. RIXS spectra of the hole-doped cuprates show clear momentum dependence below 1 eV. The spectral weight…
We report on the Cu 1s resonant inelastic X-ray scattering (RIXS) of Cu-O one-dimensional (1D) strongly correlated insulator systems with contrasting atomic arrangements, namely edge-sharing CuGeO3 and corner-sharing Sr2CuO3. Owing to good…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
We calculate the resonant inelastic X-ray scattering (RIXS) response in a Mott insulator which is described by the Falicov-Kimball model. The model can be solved exactly within the single site dynamical mean-field theory (DMFT)…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
We investigate theoretically the resonant inelastic x-ray scattering (RIXS) at the $K$ edge of Si on the basis of an ab initio calculation. We calculate the RIXS spectra with systematically varying transfered-momenta, incident-photon energy…
We analyze the resonant inelastic x-ray scattering (RIXS) spectra at the K edge of Mn in the antiferromagnetic insulating manganite LaMnO3. We make use of the Keldysh-type Green-function formalism, in which the RIXS intensity is described…
We study the magnetic excitations in 5d transition-metal oxide Sr$_2$IrO$_4$ on the basis of the Heisenberg model with small anisotropic terms on a square lattice. We calculate the correlation functions by using the Green's functions in the…
We theoretically investigate the incident-photon energy omega_i dependence of resonant inelastic x-ray scattering (RIXS) tuned for the Cu L edge in cuprate superconductors by using the exact diagonalization technique for a single-band…
We show that, contrary to common lore, in resonant inelastic x-ray scattering (RIXS) at the copper L- and M-edge direct spin-flip scattering is in principle allowed. We demonstrate how this possibility can be exploited to probe the momentum…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
Resonant elastic x-ray scattering (REXS) is an exquisite element-sensitive tool for the study of subtle charge, orbital, and spin superlattice orders driven by the valence electrons, which therefore escape detection in conventional x-ray…