Magnetism and bonding in actinide and rare earth systems.

摘要

The importance of including all of Hund's rules in self consistent electronic structure calculations is pointed out. We present a scheme that accounts for the interactions that lead to these rules, and we give examples of when these interactions become important. Calculated ground state properties (chemical bonding, magnetic moment, magnetic form factor) of actinide and rare earth systems are found to agree better with experiment when all Hund's rules are accounted for. On the other hand, for Fe, Co and Ni we find that it is a reasonable approximation to neglect Hund's second and third rule. 20 refs., 5 figs., 3 tabs.