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Register a new userResonant inelastic x-ray scattering in electronically quasi-zero-dimensional CuB2O4
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We explore the general phenomenology of resonant inelastic scattering (RIXS) using CuB2O4, a network of CuO4 plaquettes electronically isolated by B+3 ions. Spectra show a small number of well-separated features, and we exploit the simple electronic structure to explore RIXS phenomenology by developing a calculation which allows for intermediate-state effects ignored in standard approaches. These effects are found to be non-negligible and good correspondence between our model and experiment leads to a simple picture of such phenomenology as the genesis of d-d excitations at the K edge and intermediate-state interference effects.
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We develop a formalism to study the Resonant Inelastic X-ray Scattering (RIXS) response in metals based on the diagrammatic expansion for its cross section. The standard approach to the solution of the RIXS problem relies on two key approximations: short-range potentials and non-interacting conduction electrons. However, these approximations are inaccurate for charged particles in metals, where the long-range Coulomb interaction and dynamic screening effects are very important. In this work we study how to extract important information about collective excitations in the Coulomb plasma, plasmons and electron-hole pairs, from RIXS data. We find that single- and multi-plasmon excitations can easily be distinguished by positions of the corresponding peaks, singularities, and their intensities. We also discuss the hybrid processes, where plasmon emission is accompanied by excitation of electron-hole pairs, and study how they manifest themselves.
To fully capitalize on the potential and versatility of resonant inelastic x-ray scattering (RIXS), it is essential to develop the capability to interpret different RIXS contributions through calculations, including the dependence on momentum transfer, from first-principles for correlated materials. Toward that objective, we present new methodology for calculating the full RIXS response of a correlated metal in an unbiased fashion. Through comparison of measurements and calculations that tune the incident photon energy over a wide portion of the Fe L$_3$ absorption resonance of the example material BaFe$_2$As$_2$, we show that the RIXS response in BaFe$_2$As$_2$ is dominated by the direct channel contribution, including the Raman-like response below threshold, which we explain as a consequence of the finite core-hole lifetime broadening. Calculations are initially performed within the first-principles Bethe-Salpeter framework, which we then significantly improve by convolution with an effective spectral function for the intermediate-state excitation. We construct this spectral function, also from first-principles, by employing the cumulant expansion of the Greens function and performing a real-time time dependent density functional theory calculation of the response of the electronic system to the perturbation of the intermediate-state excitation. Importantly, this allows us to evaluate the indirect RIXS response from first-principles, accounting for the full periodicity of the crystal structure and with dependence on the momentum transfer.
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 by a product of an incident-photon-dependent factor and a density-density correlation function in the 3d states. We calculate the former factor using the 4p density of states given by an ab initio band structure calculation and the latter using a multi-orbital tight-binding model. The ground state of the model Hamiltonian is evaluated within the Hartree-Fock approximation. Correlation effects are treated within the random phase approximation (RPA). We obtain the RIXS intensity in a wide range of energy-loss 2-15 eV. The spectral shape is strongly modified by the RPA correlation, showing good agreement with the experiments. The incident-photon-energy dependence also agrees well with the experiments. The present mechanism that the RIXS spectra arise from band-to-band transitions to screen the core-hole potential is quite different from the orbiton picture previously proposed, enabling a comprehensive understanding of the RIXS spectra.
The control and detection of crystallographic chirality is an important and challenging scientific problem. Chirality has wide ranging implications from medical physics to cosmology including an intimate but subtle connection in magnetic systems, for example Mn$_{1-x}$Fe$_{x}$Si. X-ray diffraction techniques with resonant or polarized variations of the experimental setup are currently utilized to characterize lattice chirality. We demonstrate using theoretical calculations the feasibility of indirect $K$ -edge bimagnon resonant inelastic X-ray scattering (RIXS) spectrum as a viable experimental technique to distinguish crystallographic handedness. We apply spin wave theory to the recently discovered $sqrt {5}timessqrt {5}$ vacancy ordered chalcogenide Rb$_{0.89}$Fe$_{1.58}$Se$_{2}$ for realistic X-ray experimental set up parameters (incoming energy, polarization, and Bragg angle) to show that the computed RIXS spectrum is sensitive to the underlying handedness (right or left) of the lattice. A Flack parameter definition that incorporates the right- and left- chiral lattice RIXS response is introduced. It is shown that the RIXS response of the multiband magnon system RbFeSe arises both from inter- and intra- band scattering processes. The extinction or survival of these RIXS peaks are sensitive to the underlying chiral lattice orientation. This in turn allows for the identification of the two chiral lattice orientations.
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.
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