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Spin and orbital contributions to surface magnetism in 3 d elements

Journal Article · · Physical Review, B: Condensed Matter; (United States)
; ;  [1];  [2];  [3]
  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)
+ Show Author Affiliations

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), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 45:6; ISSN PRBMD; ISSN 0163-1829
Country of Publication:
United States
Language:
English

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Related Subjects

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