Magnetism and bonding in actinide and rare earth systems
Conference
·
OSTI ID:6624776
- Los Alamos National Lab., NM (USA)
- Commission of the European Communities, Karlsruhe (Germany, F.R.). European Inst. for Transuranium Elements
- Uppsala Univ. (Sweden). Inst. of Physics
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.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- Sponsoring Organization:
- DOE/AD
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6624776
- Report Number(s):
- LA-UR-90-2688; CONF-901004--3; ON: DE90016571
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ACTINIDE COMPOUNDS
ALLOYS
CERIUM
CHEMICAL BONDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GROUND STATES
INTERMETALLIC COMPOUNDS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
METALS
PHYSICAL PROPERTIES
RARE EARTHS
360104* -- Metals & Alloys-- Physical Properties
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ACTINIDE COMPOUNDS
ALLOYS
CERIUM
CHEMICAL BONDS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GROUND STATES
INTERMETALLIC COMPOUNDS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
METALS
PHYSICAL PROPERTIES
RARE EARTHS