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3d transition-metal impurities in aluminum

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 54, Issue: 17, Page: 12184-12193
1996
  • 10
    Citations
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  • 10
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Metrics Details

  • Citations
    10
    • Citation Indexes
      10
  • Captures
    10

Article Description

We report the electronic and magnetic structures and the density of states of 3d transition-metal impurities, from vanadium to nickel, in a fcc aluminum matrix. The free clusters (Formula presented) and (Formula presented) M, where M stands for V, Cr, Fe, Co, and Ni, have been studied at a lattice constant of 7.635 a.u. Our ab initio, all-electron, and self-consistent calculations utilized a local density potential and symmetrized Gaussian basis functions. A net and substantial spin polarization of the Al atoms surrounding the impurity is found in all cases except for Cr. Local moments greater than 1(Formula presented) exist on Cr and Mn impurities. While the cluster moment is zero for (Formula presented)Fe, local moments of 0.008(Formula presented) and 0.14(Formula presented) are found on the iron impurity, indicating multiple spin states. We reproduce the experimentally found maximum d influence at the Fermi level for chromium. © 1996 The American Physical Society.

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