Qg. Sheng et al., 1ST-PRINCIPLE STUDY OF HYBRIDIZATION EFFECTS AND MAGNETIC-ORDERING INCORRELATED-ELECTRON URANIUM SYSTEMS, Physical review. B, Condensed matter, 50(13), 1994, pp. 9215-9225
Correlated-f-electron systems have a wide range of f-electron delocali
zation varying from ''almost localized'' to ''almost itinerant.'' Prev
iously, techniques to calculate hybridization and exchange Coulomb int
eraction in the f-electron systems have been developed from the ''core
point of view.'' Such a procedure is appropriate for ''almost localiz
ed'' systems, i.e., typically cerium systems where the electrons of in
terest are 4f. Here techniques for the same purposes are discussed, an
d that to calculate hybridization is developed in detail, from a ''ban
d point of view'' in order to treat ''almost itinerant'' systems, i.e.
, typically light actinide systems where the electrons of interest are
5f such as uranium systems. Calcualtions have been done for uranium m
onopnictides and monochalcogenides. Results on magnetic ordering are i
n good agreement with experiment. Validity and limitations of the two
points of view are discussed in regard to their application to realist
ic systems.