Spin and orbital contributions to surface magnetism in 3 d elements

Journal Article · Sat Feb 01 00:00:00 EST 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.45.2868· OSTI ID:5072019

Eriksson, O; Boring, A M; Albers, R C ^[1]; Fernando, G W ^[2]; Cooper, B R ^[3]

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1. Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Department of Physics, University of Connecticut, Storrs, Connecticut 06268 (United States)
3. Center for Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States) Department of Physics, West Virginia University, Morgantown, West Virginia 26506 (United States)

We have determined theoretically both the orbital and the spin contribution to the magnetic moment on the (001) surfaces of fcc Mn, bcc and fcc Fe, hcp Co, and fcc Ni. We used a surface geometry that corresponds to the bulk crystal structure (except for Mn) with no relaxation of the surface. In addition to enhanced spin moments at the surface we find that the orbital moment for surface states is greatly enhanced (sometimes by more than 100%). We also present calculations for different spin configurations in fcc Fe, and we find that two competing spin configurations exists. fcc Mn is found to have a surface spin moment slightly larger than the surface moment of bcc Fe. Detailed information from the calculations is presented, i.e., density of states, charge-density contour plots, and orbital-projected spin moments.

• OSTI ID: 5072019
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 45:6; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COBALT
MAGNETIC MOMENTS
IRON
MANGANESE
NICKEL
BCC LATTICES
ENERGY-LEVEL DENSITY
FCC LATTICES
HCP LATTICES
L-S COUPLING
COUPLING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELEMENTS
HEXAGONAL LATTICES
INTERMEDIATE COUPLING
METALS
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties