Local magnetic properties and electronic structures of 3{ital d} and 4{ital d} impurities in Cu clusters
- Institute of Solid State Physics, Academia Sinica, Hefei 230031 (China)
- Center for Theoretical Physics, Chinese Center of Advanced Science and Technology (World Laboratory), P.O. Box 8730, Beijing (China)
- Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China)
The local magnetic properties and electronic structures of Cu{sub 12}{ital R} clusters with {ital I{sub h}} and {ital O{sub h}} symmetries ({ital R}=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, and Ag) have been systematically studied with the density-functional formalism, and the Kohn-Sham equation is solved self-consistently with the discrete variational method. By calculating the binding energies for 3{ital d} series, we find that the icosahedral structure is more stable than the octahedron structure. Pd and Ag doping can enhance the stability of a cluster, and the alloying effects in such doped clusters have an important effect on binding energy. The electronic structures calculated in equilibrium configurations show that the clusters with {ital R}=Cu, Cr, Mo, or Ag have closed electronic shells, while the others have open electronic shells. In particular, we have performed comprehensive calculations on the local magnetism of impurities in a cluster, and found that the behavior of local magnetism for 3{ital d} and 4{ital d} impurities in Cu{sub 12} clusters is different from that in bulk as well as from that in Al{sub 12} clusters. In contrast to the {ital d-d} interaction picture for local magnetism in the {ital d}-band bulk host, we have found that there are more complicated interactions acting in clusters to affect the local magnetism of impurities: the interactions of the Cu-{ital p} orbital with {ital R}-{ital spd} orbitals play a crucial role on the local magnetic moment for impurities with more than a half-filled {ital d} shell, such as Mn, Fe, Co, Ni, Tc, Ru, and Rh; the interactions of the Cu-{ital d} orbital with {ital R}-{ital spd} orbitals contribute to the local magnetic moment for impurites with a less than half-filled {ital d} shell, such as Sc, Ti, V, Y, Zr, and Nb. We have also tested and discussed the Stoner-like criterion for the occurrence of a local moment in a cluster. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 392129
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 54, Issue 15; Other Information: PBD: Oct 1996
- Country of Publication:
- United States
- Language:
- English
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