title: First principles multiplet calculations of the calcium L₂,₃ x-ray absorption spectra of CaO and CaF₂.
abstract: First principles calculations are performed for the interpretation of the L₂,₃ x-ray absorption spectrum of calcium oxide and calcium fluoride. The first principles calculations are based on configuration interaction (CI) calculations using fully relativistic molecular spinors. The first principles results are compared to experimental data and also to calculations based on a semi-empirical crystal field multiplet model and also on a multichannel multiple scattering method. We show that the CI calculations show good agreement with experiment, both for bulk and for surface experiments. The remaining differences with experiment and between the theoretical models are discussed in detail.
authors.affiliation: Department of Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, Sorbonnelaan 16, Utrecht, The Netherlands.
authors.forename: P S
authors.initials: PS
authors.lastname: Miedema
authors.forename: H
authors.initials: H
authors.lastname: Ikeno
authors.forename: F M F
authors.initials: FM
authors.lastname: de Groot