1111.4137 (Fei Zhou et al.)

Self-consistent density functional calculations of the crystal field
levels in lanthanide and actinide dioxides    [PDF]

Fei Zhou, Vidvuds Ozolins

Using a recently developed method combining a nonspherical self-interaction
corrected LDA+$U$ scheme and an on-site multi-body 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
$f^{n}$ electronic configurations, including $n=1$ (PaO$_{2}$, PrO$_{2}$),
$n=2$ (UO$_{2}$), $n=3$ (NpO$_{2}$), and $n=4$ (PuO$_{2}$). It is shown that
good agreement with experimental data (within approximately 10 to 20 meV) can
be obtained in all cases. The properties of the multi-electron CF ground states
are analyzed.

View original: http://arxiv.org/abs/1111.4137