Theory of resonant x-ray emission spectra in compounds with localized f electrons

0489925 - FZÚ 2019 RIV NL eng J - Článek v odborném periodiku
Kolorenč, Jindřich
Theory of resonant x-ray emission spectra in compounds with localized f electrons.
Physica B-Condensed Matter. Roč. 536, May (2018), s. 695-700. ISSN 0921-4526. E-ISSN 1873-2135
Grant CEP: GA ČR GC15-05872J
Institucionální podpora: RVO:68378271
Klíčová slova: core-level spectra * RXES * lanthanides * electronic-structure theory
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 1.874, rok: 2018

A theoretical description of the resonant x-ray emission spectroscopy (RXES) that is based on the Anderson impurity model is discussed. The parameters entering the model are determined from material-specific LDA+DMFT calculations. The theory is applicable across the whole f series, not only in the limits of nearly empty or nearly full valence f shell. Its performance is illustrated on the pressure-enhanced intermediate valency of elemental praseodymium. The obtained results are compared to the usual interpretation of RXES, which assumes that the spectrum is a superposition of several signals, each corresponding to one configuration of the 4f shell. The present theory simplifies to such superposition only if nearly all effects of hybridization of the 4f shell with the surrounding states are neglected. Although the assumption of negligible hybridization sounds reasonable for lanthanides, the explicit calculations show that it substantially distorts the analysis of the RXES data.

Trvalý link: http://hdl.handle.net/11104/0284226