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- Title
First-Principles Calculation of Ligand Field Parameters for L -Edge Spectra of Transition Metal Sites of Arbitrary Symmetry.
- Authors
Krüger, Peter
- Abstract
Recently we have proposed a simple method for obtaining the parameters of a ligand field multiplet model for L-edge spectra calculations from density functional theory. Here we generalize the method to systems where the metal site has arbitrary point symmetry. The ligand field-induced splitting of the metal d-level becomes a hermitian matrix with cross-terms between the different d-orbitals. The anisotropy of the covalency is fully taken into account and it rescales the electron–electron interaction and the oscillator strength in an orbital-dependent way. We apply the method to polarization-dependent V L-edge spectra of vanadium pentoxide and obtain very good agreement with the experiment.
- Subjects
LIGAND field theory; ELECTRON-electron interactions; DENSITY functional theory; OSCILLATOR strengths; X-ray absorption spectra; TRANSITION metals
- Publication
Symmetry (20738994), 2023, Vol 15, Issue 2, p472
- ISSN
2073-8994
- Publication type
Article
- DOI
10.3390/sym15020472