Magnetism and bonding in light actinide and rare earth systems (invited)

Journal Article · Mon Apr 15 00:00:00 EDT 1991 · Journal of Applied Physics; (USA)

DOI:https://doi.org/10.1063/1.347865· OSTI ID:5461917

Eriksson, O; Brooks, M S.S.; Johansson, B; Albers, R C; Boring, A M ^[1]

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1. Center for Materials Science, Los Alamos, New Mexico 87545 (USA) Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (USA)

The importance of including all of Hund's rules in self-consistent electronic-structure calculations in solids 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, but also in agreement with experiment, we find that Hund's second and third rule contributions for Fe, Co, and Ni are small.

• OSTI ID: 5461917
• Journal Information: Journal of Applied Physics; (USA), Journal Name: Journal of Applied Physics; (USA) Vol. 69:8; ISSN 0021-8979; ISSN JAPIA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104 -- Metals & Alloys-- Physical Properties
656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACTINIDES
CHEMICAL BONDS
COUPLING
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
GROUND STATES
INTERMEDIATE COUPLING
L-S COUPLING
MAGNETIC MATERIALS
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MAGNETISM
MATERIALS
METALS
PHYSICAL PROPERTIES
RARE EARTHS
SELF-CONSISTENT FIELD