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Electronic structure of chromium and manganese impurities in copper

Physical Review B, ISSN: 0163-1829, Vol: 34, Issue: 6, Page: 3572-3576
1986
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  • Citations
    17
    • Citation Indexes
      17
  • Captures
    3

Article Description

We have performed self-consistent calculations of the electronic structures of chromium and manganese impurities in an fcc copper matrix. The calculations employed a linear combination of Gaussian orbitals procedure applied to the 19-atom clusters CrCu12Cu6 and MnCu12Cu6. No shape approximation was made to the potential which was chosen according to the local-spin-density functional approximation. We discuss the electronic levels and the related cluster density of states and the charge and spin densities. The Fermi level lies on a partially occupied t2g up-spin state in the case of the Cr impurity. A total cluster moment of 4.00B with 3.53B localized at the chromium site was obtained. In the case of the manganese impurity the Fermi level coincides with a down-spin a1g state with up-spin a1g and t2g states, quasidegenerate, just below it. The total and local moments are, respectively, 5.00B and 4.04B. The spin density is negative at the nuclear sites for both impurities and the first-shell copper atoms. We provide some details of the good agreement with experiment. The comparison with previous calculations yields mixed results. © 1986 The American Physical Society.

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