Titanium and titanium oxides at the K- and L-edges: comparing theoretical calculations to X-ray absorption and X-ray emission measurements

Abstract

Using well-calibrated experimental data we demonstrate the applicability of theoretical XAS and XES calculations for Ti, TiO, and TiO2 at the Ti K and L edges as well as O K edge.

A multi-edge study: investigating Co oxidation states of pristine LiNixMnyCo1−x−yO2 cathode materials by high energy-resolution X-ray spectrometry

“…The k -mesh grid of the crystal momentum for the BSE calculation was set to 6 × 6 × 6, the number of conduction bands was set to 96, and screening bands were set to 228 (CoO) and 445 (Co 3 O 4 ), respectively. 18,19…”

“…Therefore, for the determination of the Co oxidation state, the comparison with measured and calculated spectra of CoO and Co 3 O 4 was chosen. 18,19…”