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...
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Published in: | arXiv.org 2021-04 |
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Main Authors: | , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Online Access: | Get full text |
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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\(_2\). |
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ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.2104.10090 |