Ab initio ligand field approach to determine electronic multiplet properties
Abstract
A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open - and -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 - or -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- and 5-compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with experiment for LaNiO, CaCuO, LiCuO, ZnO:Co, and UO.
Cite
@article{arxiv.2104.10090,
title = {Ab initio ligand field approach to determine electronic multiplet properties},
author = {R. O. Kuzian and O. Janson and A. Savoyant and Jeroen van den Brink and R. Hayn},
journal= {arXiv preprint arXiv:2104.10090},
year = {2021}
}
Comments
18 pages, 8 figures