Physical Review B 14(8), 3265-3272 (1976)
Relativistic Hartree-Fock-Wigner-Seitz band calculations have been performed for the actinide metals Ac through Bk in order to estimate the Coulomb term U and 5 f electron excitation energies. Our calculations predict that the tetravalent state (four 6 d-7 s conduction electrons) is stable relative to the trivalent state for the lighter elements and that near uranium relative stabilization of the trivalent state occurs. We find that U increases from 2-3 eV for Th to 4-5 eV for the heavier elements considered. 5 f level widths W are estimated and found to decrease from 2 to 1/2 eV; together with the results for U this points to progressive localization of the 5f states. The ratio U/W, which is most indicative of localization, takes on values intermediate between those for 3d and 4f electrons.
Center for Nanoscale Science and Technology
NIST is an agency of the U.S. Department of Commerce
Website Comments:epgwebmaster@nist.gov