First-principles theory of surface magnetocrystalline anisotropy and the diatomic-pair model
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112 (United States) Institute of Physics, Academia Sinica, Beijing 100080 (China)
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112 (United States)
- Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3112 (United States) Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
The state-tracking method proposed recently is employed for the first-principles determination of the magnetocrystalline-anisotropy (MCA) energy. A close relationship of the MCA energy to the band structure is found for transition-metal monolayers that show the change of sign of the MCA with respect to the band filling (atomic species) to be determined mainly by the spin-orbit coupling within the spin-down bands. The Fe monolayer with the [pi]-bonding band as the highest occupied band exhibits positive MCA (easy axis along the layer normal). However, the effect of strain on the MCA of the Fe monolayer demonstrates the effect of the spin-orbit coupling between opposite-spin states. A model for the electronic origin of the magnetic anisotropy of this two-dimensional system is presented that explains the first-principles MCA results for iron and cobalt monolayers on the basis of the bonding character between two [ital d] atoms, the band broadening due to increase in coordination, and geometry (symmetry).
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 6569901
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 47:22; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360104 -- Metals & Alloys-- Physical Properties
665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHEMICAL BONDS
COUPLING
ELECTRONIC STRUCTURE
ELEMENTS
INTERMEDIATE COUPLING
L-S COUPLING
LAYERS
MAGNETIC PROPERTIES
METALS
PHYSICAL PROPERTIES
STRAINS
TRANSITION ELEMENTS