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The importance of including all of Hund's rules in self-consistent electronic structure calculations in orbits is pointed out. A scheme is presented that accounts for the interactions that lead to these rules, and examples are given to show when these interactions become important. Calculated ground state properties (chemical bonding, magnetic moment, magnetic form factor) of actinide and rare earth systems agree better with experiment when all Hund's rules are taken into account. On the other hand, Hund's second and third rule contributions for Fe, Co, and Ni are small, in agreement with experimental results.

Additional information

Authors: ERIKSSON O ET AL., Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos (US);BROOKS M S S, JRC Karlsruhe (DE);JOHANSSON B, University of Uppsala, Institute of Physics, Uppsala (SE)
Bibliographic Reference: Paper presented: 35th Annual Conference on Magnetism and Magnetic Materials, San Diego (US), Oct. 29 - Nov. 1, 1990
Availability: Available from (1) as Paper EN 35774 ORA
Record Number: 199011607 / Last updated on: 1994-12-02
Original language: en
Available languages: en