1.
Phys Rev Lett
; 85(24): 5122-5, 2000 Dec 11.
Artigo
em Inglês
| MEDLINE
| ID: mdl-11102201
RESUMO
We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, UO2, UO3, U3O8, UC2, alpha-CeC2, CeB6, CeSe, CeO2, NdB6, TmOI, LaBi, LaTiO3, YbO, and elemental Lu.