Nature of the electronic band gap in lanthanide oxides

Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La, ⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that these density functional methods describe the strongly correlated Ln f electrons as well as the recent G0W0@LDA+U results, generally yielding the correct band gaps and trends across the Ln period. For HSE, the band gap between O 2p states and lanthanide 5d states is nearly independent of the lanthanide, while the minimum gap varies as filled or empty Ln 4f states come into this gap. sX-LDA predicts the unoccupied 4f levels at higher energies, which leads to a better agreement with experiments for Sm2O 3, Eu2O3, and Yb2O3. © 2013 American Physical Society.

The effect of Ln(III)/An(III) separation on TRU multi-recycling in CONFU assembly

This work examines the basic feasibility of the net-zero-balance TRU multi-recycling concept in which trivalent lanthanide fission products (Ln(III) ) are not separated from trivalent actinides (An(III)). The TRU together with Eu and Gd isotopes are recycled in a standard PWR using Combined Non-Fertile and UO2 (CONFU) assembly design. The assembly assumes a heterogeneous structure where about 20% of U02 fuel pins on the assembly periphery are replaced with Inert Matrix Fuel (IMF) pins hosting TRU, Gd, and Eu generated in the previous cycles. The 2-D neutronic analysis show potential feasibility of Ln / An recycling in PWR using CONFU assembly. Recycling of Ln reduces the fuel cycle length by about 30 effective full power days (EFPD) and TRU destruction efficiency by about 5%. Power peaking factors and reactivity feedback coefficients are close to those of CONFU assembly without Ln recycling.