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Volumn 317, Issue 5842, 2007, Pages 1199-1203

Large magnetic anisotropy of a single atomic spin embedded in a surface molecular network

Author keywords

[No Author keywords available]

Indexed keywords

IRON; MANGANESE;

EID: 35948945517     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.1146110     Document Type: Article
Times cited : (577)

References (38)
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    • C. F. Hirjibehedin, C. P. Lutz, A. J. Heinrich, Science 312, 1021 (2006); published online 29 March 2006 (10.1126/science. 1125398).
  • 19
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    • In the analysis of the perpendicular orientation, we neglected a ∼7° tilt of the sample-surface normal from the magnetic field
    • In the analysis of the perpendicular orientation, we neglected a ∼7° tilt of the sample-surface normal from the magnetic field.
  • 21
    • 63049085494 scopus 로고    scopus 로고
    • On the CuN surface, Fe and Mn atoms can bind on top of either the Cu atoms or the N atoms. In this work, we considered only the Cu binding site. Atoms were placed away from both defects in and the edges of the CuN islands, where large deviations in magnetic anisotropy may be expected
    • On the CuN surface, Fe and Mn atoms can bind on top of either the Cu atoms or the N atoms. In this work, we considered only the Cu binding site. Atoms were placed away from both defects in and the edges of the CuN islands, where large deviations in magnetic anisotropy may be expected.
  • 22
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    • P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k (Technische Univ. Wien, Vienna, 1999).
    • P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, WIEN2k (Technische Univ. Wien, Vienna, 1999).
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    • We simulated this surface by a supercell of five-layer slabs (seven layers for bare CuN) separated by eight vacuum layers. Each slab had the CuN monolayers on both sides and three Cu layers in between (five layers of Cu for bare CuN, Fe or Mn atoms were located on top of the CuN surface at 10.8 Å of lateral separation. The crystal structure was optimized until the forces acting on any atom were below 10 millirydbergs/a0, where a0 is the Bohr radius. For bare CuN, our results are similar to earlier DFT calculations using pseudopotentials (33, To investigate how much strong correlation U is neglected in GGA, we configured the Fe or Mn atom in the local limit for its 3d electrons. In this limit without hybridization to the other atoms, we calculated the cost in Coulomb energy by moving one electron from the valance to the 3d core (34, We found that U, 5 eV for Mn but was negligible (2 eV) for Fe; therefore, a nonzer
    • 0 is the Bohr radius. For bare CuN, our results are similar to earlier DFT calculations using pseudopotentials (33). To investigate how much strong correlation U is neglected in GGA, we configured the Fe or Mn atom in the local limit for its 3d electrons. In this limit without hybridization to the other atoms, we calculated the cost in Coulomb energy by moving one electron from the valance to the 3d core (34). We found that U = 5 eV for Mn but was negligible (2 eV) for Fe; therefore, a nonzero U was used only for Mn.
  • 25
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    • ↓)/2.
    • ↓)/2.
  • 26
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    • These excitation energies changed by less than ±5% for Fe atoms adsorbed on different CuN islands and measured with different tips. This variation may arise from slight changes in the local environment caused by the inherent strain in the CuN islands (36).
    • These excitation energies changed by less than ±5% for Fe atoms adsorbed on different CuN islands and measured with different tips. This variation may arise from slight changes in the local environment caused by the inherent strain in the CuN islands (36).
  • 28
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    • Additional results are available on Science Online.
    • Additional results are available on Science Online.
  • 29
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    • An Fe atom adsorbed on a surface could have 0 ≤ S ≤ 5/2. However, only S, 2 is consistent with the number of levels required to produce the three observed excitations at B, 0
    • An Fe atom adsorbed on a surface could have 0 ≤ S ≤ 5/2. However, only S = 2 is consistent with the number of levels required to produce the three observed excitations at B = 0.
  • 38
    • 63049134475 scopus 로고    scopus 로고
    • We thank D. M. Eigler for his mentoring and stimulating discussions; B.J. Melior for his expert technical assistance; and S. Blügel, H. Brune, and R. Sessoli for stimulating discussions. A.F.O. thanks J. M. van Ruitenbeek for his guidance and acknowledges support from the Leiden University Fund; C.-Y.L. is partially funded by NSF grant PHY-0425897; M.T. acknowledges support from the Swiss National Science Foundation; and A.J.H. thanks Office of Naval Research for partial financial support.
    • We thank D. M. Eigler for his mentoring and stimulating discussions; B.J. Melior for his expert technical assistance; and S. Blügel, H. Brune, and R. Sessoli for stimulating discussions. A.F.O. thanks J. M. van Ruitenbeek for his guidance and acknowledges support from the Leiden University Fund; C.-Y.L. is partially funded by NSF grant PHY-0425897; M.T. acknowledges support from the Swiss National Science Foundation; and A.J.H. thanks Office of Naval Research for partial financial support.


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