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First-Principles Calculation of Ligand Field Parameters for L-Edge Spectra of Transition Metal Sites of Arbitrary Symmetry
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First-Principles Calculation of Ligand Field Parameters for L-Edge Spectra of Transition Metal Sites of Arbitrary Symmetry
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Journal Article
First-Principles Calculation of Ligand Field Parameters for L-Edge Spectra of Transition Metal Sites of Arbitrary Symmetry
2023
Overview
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.
Publisher
MDPI AG
Subject
