Ab initio ligand field approach to determine electronic multiplet properties

A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open \(d\)- and \(f\)-shells in solids in a parameter-free way. This method proceeds from density functional theory and employs Wannier projections of nonmagnetic band structu...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2021-04
Main Authors: Kuzian, R O, Janson, O, Savoyant, A, van den Brink, Jeroen, Hayn, R
Format: Article
Language:English
Subjects:
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open \(d\)- and \(f\)-shells in solids in a parameter-free way. This method proceeds from density functional theory and employs Wannier projections of nonmagnetic band structures onto local \(d\)- or \(f\)-orbitals. Energies of multiplets and optical, as well as X-ray spectra are determined by exact numerical diagonalization of a local Hamiltonian describing Coulomb, LF, and spin-orbit interactions. The method is tested for several 3\(d\)- and 5\(f\)-compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with experiment for La\(_2\)NiO\(_4\), CaCuO\(_2\), Li\(_2\)CuO\(_2\), ZnO:Co, and UO\(_2\).
ISSN:2331-8422
DOI:10.48550/arxiv.2104.10090