First-Principles Calculation of Ligand Field Parameters for <i>L</i>-Edge Spectra of Transition Metal Sites of Arbitrary Symmetry
Recently we have proposed a simple method for obtaining the parameters of a ligand field multiplet model for <i>L</i>-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-ind...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-02-01
|
| Series: | Symmetry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-8994/15/2/472 |