Ab initio based ligand field approach to determine electronic multiplet properties - Archive ouverte HAL
Article Dans Une Revue Physical Review B Année : 2021

Ab initio based ligand field approach to determine electronic multiplet properties

Résumé

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 3d and 5 f compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with the experiments for La 2 NiO 4 , CaCuO 2 , Li 2 CuO 2 , ZnO:Co, and UO 2 .
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Dates et versions

hal-03586806 , version 1 (24-02-2022)

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Citer

R Kuzian, O Janson, Adrien Savoyant, Jeroen van den Brink, R Hayn. Ab initio based ligand field approach to determine electronic multiplet properties. Physical Review B, 2021, 104 (8), pp.085154. ⟨10.1103/physrevb.104.085154⟩. ⟨hal-03586806⟩
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