2004/06/18 by Matej Komelj, Komelj, Matej
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Nuclear Materials and Properties #Nuclear physics research studies #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.cond-mat/0406433
arxiv created 2004/06/18 · openalex publication_date 2004/06/18 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The expectation value of the angular part of the spin-orbit-coupling (SOC) operator and the branching ratio for the N4,5 X-ray-absorption spectroscopy in δ-Pu, α-U and face-centered-cubic (fcc) Th are calculated within the framework of the density-functional theory in combination with the local-spin-density approximation (LSDA), the generalized-gradient approximation (GGA) and the LDA+U method. The SOC contribution is calculated in terms of the first- and the second- variational schemes. A strong variation in the magnitudes of the calculated operator along the actinide series is found. The results show that the SOC sum rule for δ-Pu and α-U is reasonably valid, whereas there is a sign mismatch for the case of fcc Th. The calculated branching ratios for the case without SOC in the valence shell strongly deviate from the statistical value.