| Author(s): |
J F. Herbst; R E. Watson; |
| Title: |
Coulomb term U and 5f electron excitation energies for the metals actinium to berkelium |
| Published: |
October 15, 1976 |
| Abstract: |
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. |
| Citation: |
Physical Review B (Condensed Matter and Materials Physics) |
| Volume: |
14 |
| Issue: |
8 |
| Pages: |
pp. 3265 - 3272 |
| Research Areas: |
Condensed Matter Physics |
