English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

First-principles relativistic configuration-interaction (CI) calculations of cation L2,3-edge electron-energy-loss near-edge structures (ELNES) of SrTiO3, NiO and CaF2 have been carried out based on the direct approach where the ground state (GS) configuration and the excited state (ES) configuration were calculated simultaneously by direct diagonalization of the many-electron Hamiltonian. The obtained theoretical spectra were compared with our recent results based on the indirect approach where the GS configuration and the ES configuration were calculated separately and their energy separation was adjusted to the value predicted by the Slater’s transition-state calculation. Although both approaches well reproduced the overall features of the experimental spectra, the direct approach tend to slightly overestimate the absolute transition energies. In the case of Ti L2,3-edge of SrTiO3, however, the absolute transition energies calculated by the direct approach were comparable to those by the indirect approach and were also in good agreement with experimental values, indicating sufficient inclusion of electron correlations through pure configuration interactions.

materials transactions

First-principles Calculation of Transition-metal L&lt;SUB&gt;2,3&lt;/SUB&gt;-edge Electron-energy-loss Near-edge structures Based on Direct Diagonalization of the Many-electron Hamiltonian