Journal
PHYSICAL REVIEW B
Volume 79, Issue 17, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.172409
Keywords
copper; copper compounds; density functional theory; magnetic anisotropy; magnetic moments; magnetisation; scanning tunnelling microscopy
Funding
- Grant Agency of the Academy of Sciences [IAA100100912]
- DFG [SFB668-A3]
- German-Czech collaboration [436TSE113/53/0-1, GACR 202/07/J047]
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First-principles calculations of the magnetic anisotropy energy for Mn and Fe atoms on CuN/Cu(001) surface are performed making use of the torque method. The easy magnetization direction is found to be different for Mn and Fe atoms in accord with the experiment. It is shown that the magnetic anisotropy has a single-ion character and mainly originates from the local magnetic moment of Mn and Fe atoms. The uniaxial magnetic anisotropy constants are calculated in reasonable agreement with the experiment.
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