Ab initio calculation of ligand field multiplet parameters for transition metal L-edge spectra

A simple method for non-empirical ligand field multiplet calculations for transition metal L-edge spectra is presented. Ligand field splittings and anisotropic scaling factors for Coulomb integrals are obtained from density functional theory. The method is applied to transition metal monoxide solids...

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Veröffentlicht in:	Radiation physics and chemistry (Oxford, England : 1993) England : 1993), 2020-10, Vol.175, p.108051, Article 108051
1. Verfasser:	Krüger, Peter
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory L-edge spectra Ligand field multiplet Ligands Mathematical analysis Phthalocyanine Scaling factors Transition metal oxide Transition metals
Online-Zugang:	Volltext
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