Relativistic Hartree-Fock-Wigner-Seitz band calculations have been performed for the actinide metals Ac through Am in order to estimate 5f excitation energies. Our calculations predict that the tetravalent state (i.e., four s-d conduction electrons) is favored for the lighter elements with a crossover to a trivalent ground state occurring near uranium. We find the Coulomb energy, U, for 5f electron hopping to increase from 2-3 eV at Th to 4-5 eV at Am.
Citation: Physical Review B (Condensed Matter and Materials Physics)
Pub Type: Journals