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Transferability means that the interatomic potentials should be able to describe with a good accuracy structures not included in a fitting data base. In our scheme a fully ab initio KKR results for binding energies of different clusters not included in a fitting data base and energetics of surface impurities are compared with calculations performed with the interatomic potentials. We have also shown, see Ref. 30, that the interatomic potentials constructed for Co on Cu(001) can be also used for Co on Cu(111). We emphasize that in the present work the data base used includes the ab initio HF forces acting on adatoms at the different distances from the surface, see Ref. 10. This allows us to correctly describe atomic relaxations near the surface.
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The magnitude of the MAE oscillates with the cluster size. This behavior reflects the strong dependence of magnetic properties on cluster size and geometry; see, for example, J. T. Lau, A. Föhlisch, R. Nietubyc, M. Reif, and W. Wurth, Phys. Rev. Lett. 89, 057201 (2002); Y. Xie and J. A. Blackman, J. Phys.: Condens. Matter 15, L615 (2003) and Ref. 7.
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Phys. Rev. Lett.
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Lau, J.T.1
Föhlisch, A.2
Nietubyc, R.3
Reif, M.4
Wurth, W.5
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53
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0142059997
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and Ref. 7
-
The magnitude of the MAE oscillates with the cluster size. This behavior reflects the strong dependence of magnetic properties on cluster size and geometry; see, for example, J. T. Lau, A. Föhlisch, R. Nietubyc, M. Reif, and W. Wurth, Phys. Rev. Lett. 89, 057201 (2002); Y. Xie and J. A. Blackman, J. Phys.: Condens. Matter 15, L615 (2003) and Ref. 7.
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(2003)
J. Phys.: Condens. Matter
, vol.15
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Xie, Y.1
Blackman, J.A.2
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54
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0028712740
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P. Lang, V. S. Stepanyuk, K. Wildberger, R. Zeller, and P. H. Dederichs, Solid State Commun. 92, 755 (1994).
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Solid State Commun.
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Lang, P.1
Stepanyuk, V.S.2
Wildberger, K.3
Zeller, R.4
Dederichs, P.H.5
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55
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0036468173
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I. Cabria, B. Nonas, R. Zeller, and P. H. Dederichs, Phys. Rev. B 65, 054414 (2002).
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Phys. Rev. B
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Cabria, I.1
Nonas, B.2
Zeller, R.3
Dederichs, P.H.4
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56
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2142753083
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S. Frota-Pessôa, Phys. Rev. B 69, 104401 (2004). This paper together with the study Y. Xie and J. A. Blackman, ibid. 69, 172407 (2004) do not exclude the possibility that the addition of an orbital-polarization term with reduced Racah coefficient might improve the results. All calculated values obtained in the present work would be undoubtedly enhanced by such a correction without changing qualitative conclusions.
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(2004)
Phys. Rev. B
, vol.69
, pp. 104401
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Frota-Pessôa, S.1
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57
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37649029517
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S. Frota-Pessôa, Phys. Rev. B 69, 104401 (2004). This paper together with the study Y. Xie and J. A. Blackman, ibid. 69, 172407 (2004) do not exclude the possibility that the addition of an orbital-polarization term with reduced Racah coefficient might improve the results. All calculated values obtained in the present work would be undoubtedly enhanced by such a correction without changing qualitative conclusions.
-
(2004)
Phys. Rev. B
, vol.69
, pp. 172407
-
-
Xie, Y.1
Blackman, J.A.2
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