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Electronic structure of chromium and manganese impurities in copper

Electronic structure of chromium and manganese impurities in copper 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 CrCu 12 Cu 6 and MnCu 12 Cu 6 . 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 t 2 g up-spin state in the case of the Cr impurity. A total cluster moment of 4.00 μ B with 3.53 μ B localized at the chromium site was obtained. In the case of the manganese impurity the Fermi level coincides with a down-spin a 1 g state with up-spin a 1 g and t 2 g states, quasidegenerate, just below it. The total and local moments are, respectively, 5.00 μ B and 4.04 μ B . 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Electronic structure of chromium and manganese impurities in copper

Bagayoko, D; Blaha, P; Callaway, J
Physical Review B , Volume 34 (6) – Sep 15, 1986
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Publisher
American Physical Society (APS)
Copyright
Copyright © 1986 The American Physical Society
ISSN
1095-3795
DOI
10.1103/PhysRevB.34.3572
Publisher site
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Abstract

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 CrCu 12 Cu 6 and MnCu 12 Cu 6 . 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 t 2 g up-spin state in the case of the Cr impurity. A total cluster moment of 4.00 μ B with 3.53 μ B localized at the chromium site was obtained. In the case of the manganese impurity the Fermi level coincides with a down-spin a 1 g state with up-spin a 1 g and t 2 g states, quasidegenerate, just below it. The total and local moments are, respectively, 5.00 μ B and 4.04 μ B . 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.

Journal

Physical Review B – American Physical Society (APS)

Published: Sep 15, 1986

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