2011/11/30 by Fei Zhou, Vidvuds Ozoliņš, Vidvuds Ozolins
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Actinide #Atomic physics #Chemistry #Computational chemistry #Crystal (programming language) #Crystal structure #Crystallography #Density functional theory #Electronic structure #Excitation #Fluorite #Ground state #Hamiltonian (control theory) #Inorganic chemistry #Ion #Lanthanide #Mathematics #Molecular physics #Nuclear Materials and Properties #Nuclear reactor physics and engineering #Physical chemistry #Physics #Quantum mechanics #Radioactive element chemistry and processing #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.85.075124
published as Physical Review B 85, 075124 (2012) · 12 pages, 2 figures, 4 tables. To appear in PRB
arxiv created 2012/02/13 · openalex publication_date 2012/02/22 · arxiv updated 2015/11/17 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Using a recently developed method combining a nonspherical self-interaction corrected LDA + U scheme and an on-site multibody Hamiltonian [Phys. Rev. B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF) excitation levels of f-element dioxides in the fluorite structure with fn electronic configurations, including n=1 (PaO2, PrO2), n=2 (UO2), n=3 (NpO2), and n=4 (PuO2). It is shown that good agreement with experimental data (within approximately 10--20 meV) can be obtained in all cases. The properties of the multielectron CF ground states are analyzed.