Related Experiment Video
Updated: Aug 7, 2026

Elemental-sensitive Detection of the Chemistry in Batteries through Soft X-ray Absorption Spectroscopy and Resonant Inelastic X-ray Scattering
Published on: April 17, 2018
First-principles multi-electron calculations for L(2,3) ELNES/XANES of 3d transition metal monoxides
Hidekazu Ikeno1, Teruyasu Mizoguchi, Yukinori Koyama
1Department of Materials Science and Engineering, Kyoto University, Yoshida, Sakyo, Kyoto 606-8501, Japan.
Abstract:
A computational method having quantitatively predictive performance of L(2,3) ELNES/XANES of 3d transition metal (TM) compounds without any empirical parameter is given. Calculations are made on three TM monoxides with rock salt structures, MnO, FeO and CoO using model clusters composed of a TM ion with six coordinating oxide ions. Multi-electron wavefunctions are expressed by a linear combination of Slater determinants made by fully relativistic molecular orbitals for TM-2p, 3d and O-2p. Relative intensity and positions of subpeaks are in excellent agreement to experimental spectra. Our analyses of multi-electron eigenstates found that these subpeaks originate not from different one electron configurations but entirely from the multiplet effects. The dependence of the branching ratio on the formal number of 3d electrons agrees with that of an empirical atomic multiplet theory reported in literature.
More Related Videos
06:53Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
10:03Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
Related Concept Videos
Electron Configuration of Multielectron Atoms
Electron Configurations
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
Periodic Classification of the Elements
Valence Bond Theory
Properties of Transition Metals
Coordination Compounds and Nomenclature