Formation of local moments on iron in alkali-metal hosts

Journal Article · Wed Nov 15 04:00:00 EST 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.10111· OSTI ID:5304852

McHenry, M E ^[1]; MacLaren, J M ^[2]; Vvedensky, D D; Eberhart, M E ^[3]; Prueitt, M L

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1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (US) Department of Metallurgical Engineering 3 Materials Science, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213
2. Theoretical Divsion, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
3. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

Spin-polarized, self-consistent-field, scattered-wave calculations have been performed on Fe{ital M}{sub 14}, Fe{ital M}{sub 26}, and FeCa{sub 18} clusters ({ital M}=Li,Na,K,Rb) modeling local environments of an isolated Fe impurity in bcc ({ital M}) and fcc (Ca) alkali-metal hosts. No stable moment is observed for the Ca host, while a spin moment of 2{mu}{sub {ital B}} is seen for Fe in the Li host which grows to over 3{mu}{sub {ital B}} in the Rb host. Orbital moments are also likely to be important because of the extreme atomic nature of the Fe {ital d} states. We infer these moments by consideration of the calculated 3{ital d}{sup 7} ground state. A configuration of nearly 3{ital d}{sup 7} for the Fe atom is inferred for all the alkali-metal hosts. Moment trends are explained in terms of nearly vanishing {ital s}-{ital d} hybridization in Rb but increasing {ital s}-{ital d} hybridization up the column to Li.

• OSTI ID: 5304852
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:15; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALKALI METALS
ALKALINE EARTH METALS
BCC LATTICES
CALCIUM
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
FCC LATTICES
HYBRIDIZATION
IMPURITIES
IRON
MAGNETIC MOMENTS
METALS
SELF-CONSISTENT FIELD
TRANSITION ELEMENTS