Resonant X-ray spectroscopy to study K absorption pre-edges in 3d transition metal compounds

Glatzel, Pieter; Sikora, Marcin; Fernández-García, Marcos

doi:10.1140/epjst/e2009-00994-7

Cited by 76 publications

(67 citation statements)

References 20 publications

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“…The main edge is also at about the correct energy, although the asymmetry caused by multi-electron excitations is absent in our calculation which is restricted to the quasi-particle level where the spectral function is given by Eq. (40). We expect that going beyond this quasi-particle approximation for the spectral function as in Eq.…”

Section: A Rixsmentioning

confidence: 97%

“…40 In order to illustrate the effect of different final state core-holes, we calculated the RIXS for Ti K α , K β , and K valence RIXS of TiO 2 Anatase. In order to obtain reasonable results for the quadrupole peak in the K-edge absorption, we increased the strength of the core-hole potential by using 95% screened core-hole and 5% bare core-hole, and kept the same ratio for all core-hole calculations.…”

Section: A Rixsmentioning

confidence: 99%

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Real-space Green’s function approach to resonant inelastic x-ray scattering

et al. 2011

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We present an ab initio theory of core and valence resonant inelastic x-ray scattering (RIXS) based on a real-space multiple scattering Green's function formalism and a quasi-boson model Hamiltonian. Simplifying assumptions are made which lead to an approximation of the RIXS spectrum in terms of a convolution of an effective x-ray absorption signal with the x-ray emission cross-section. Additional many body corrections are incorporated in terms of an effective energy dependent spectral function. Example calculations of RIXS are found to give qualitative agreement with experimental data. Our approach also yields simulations of lifetime-broadening suppressed XAS, as observed in high energy resolution fluorescence detection experiment (HERFD). Finally possible improvements to our approach are briefly discussed.

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Section: A Rixsmentioning

confidence: 97%

Section: A Rixsmentioning

confidence: 99%

Real-space Green’s function approach to resonant inelastic x-ray scattering

et al. 2011

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“…the 3d orbital covalency and 3d − 3d excitation, using hard Xrays. [16][17][18][19] With RIXS experiments reaching 0.1 eV resolution direction in the energy transfer direction, 20 it becomes important to include both multiplet effects and charge-transfer states in the analysis. 18 X-ray spectra that only involve 1s core holes can be described by a number of different approaches.…”

Section: Introductionmentioning

confidence: 99%

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Guo

Sørensen

Delcey

et al. 2016

Phys. Chem. Chem. Phys.

102

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Simulations of iron K pre-edge X-ray absorption spectra using the core restricted active space method.Physical Chemistry, http://dx.doi.org/10.1039/c5cp07487hAccess to the published version may require subscription. N.B. When citing this work, cite the original published paper. Permanent link to this version:http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-243571Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method † Meiyuan Guo, a Lasse Kragh Sørensen, a Mickaël G. Delcey, a,b Rahul V. Pinjari, a,c and Marcus Lundberg * aThe intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structure. With the possibility to collect high-resolution spectral data it important to find theoretical methods that include all important spectral effects: ligand-field splitting, multiplet structures, 3d-4p orbital hybridization, and charge-transfer excitations. Here the restricted active space (RAS) method is used for the first time to calculate metal K pre-edge spectra of open-shell systems, and its performance is tested against six iron complexes: [FeCl 6 ] n-, [FeCl 4 ] n-, and [Fe(CN) 6 ] n-in ferrous and ferric oxidation states. The method gives good descriptions of the spectral shapes for all six systems. The mean absolute deviation for the relative energies of different peaks is only 0.1 eV. For the two systems that lack centrosymmetry [FeCl 4 ] 2-/1-, the ratios between dipole and quadrupole intensity contributions are reproduced with an error of 10%, which leads to good descriptions of the integrated pre-edge intensities. To gain further chemical insight, the origins of the pre-edge features have been analyzed with a chemically intuitive molecular orbital picture that serves as a bridge between the spectra and the electronic structures. The RAS method can thus be used to predict and rationalize the effects of changes in both oxidation state and ligand environment in a number of hard X-ray studies of small and medium-sized molecular systems.

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“…In high-energy-resolution fluorescence detected (HERFD) XANES (Hä mä lä inen et al, 1991;Friebel et al, 2011) the emission energy is fixed while the incident energy is scanning across an absorption edge. This method is experimentally less elaborate than RIXS and has been used to study unoccupied electronic states with a higher energy resolution as compared with conventional XANES due to the suppression of the core-hole lifetime broadening (Heijboer et al, 2004;Safonova et al, 2006;Glatzel et al, 2009). In the case of extended X-ray absorption fine structure (EXAFS), highresolution detection has been used to enhance the spatial resolution by either discriminating against the fluorescence signal from unwanted elements (Pushkar et al, 2007; or by selecting a specific chemical site in mixedvalent systems (Glatzel et al, 2002b).…”

Section: Introductionmentioning

confidence: 99%

Photon-in photon-out hard X-ray spectroscopy at the Linac Coherent Light Source

Alonso-Mori

Sokaras

Zhu

et al. 2015

J Synchrotron Radiat

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X-ray free-electron lasers (FELs) have opened unprecedented possibilities to study the structure and dynamics of matter at an atomic level and ultra-fast timescale. Many of the techniques routinely used at storage ring facilities are being adapted for experiments conducted at FELs. In order to take full advantage of these new sources several challenges have to be overcome. They are related to the very different source characteristics and its resulting impact on sample delivery, X-ray optics, X-ray detection and data acquisition. Here it is described how photon-in photon-out hard X-ray spectroscopy techniques can be applied to study the electronic structure and its dynamics of transition metal systems with ultra-bright and ultra-short FEL X-ray pulses. In particular, some of the experimental details that are different compared with synchrotron-based setups are discussed and illustrated by recent measurements performed at the Linac Coherent Light Source.

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Resonant X-ray spectroscopy to study K absorption pre-edges in 3d transition metal compounds

Cited by 76 publications

References 20 publications

Real-space Green’s function approach to resonant inelastic x-ray scattering

Real-space Green’s function approach to resonant inelastic x-ray scattering

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Photon-in photon-out hard X-ray spectroscopy at the Linac Coherent Light Source

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