1s2p RIXS Calculations for 3d Transition Metal Ions in Octahedral Symmetry. (24th June 2018)

• Record Type: Journal Article
• Authors: Zimmermann, Patric; Hunault, Myrtille O. J. Y.; de Groot, Frank M. F.
• Other Names: Yebra-Biurrun Maria Carmen Academic Editor.
• Is Part Of: Journal of spectroscopy. Volume 2018(2018)
• Publication Date: 2018-06-24
• Subjects: Spectrum analysis -- Periodicals; 543.505
• DOI: 10.1155/2018/3618463
• Languages: English
• ISSNs: 2314-4920

Abstract

Abstract : We present a series of 1s2p resonant inelastic X-ray scattering (RIXS) calculations for 3d transition metal ions in octahedral symmetry covering each ground state between 3d 0 and 3d 9 . The calculations are performed in octahedral (O h ) symmetry using the crystal field multiplet theory. We discuss the crystal field effects and the selection rules with respect to the 1s2p RIXS pre-edge and compare their final state energies with the corresponding 2p X-ray absorption spectrum (XAS). The calculations provide a detailed understanding of 1s2p RIXS and serve as a basis for the future analysis of experimental spectra and also as a starting point for calculations that add additional channels including the nonlocal peaks.