Electronic structure and magnetism of the Cu/Ni{100} interface: Self-consistent local-orbital calculations
- 15 March 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (6), 3009-3014
- https://doi.org/10.1103/physrevb.29.3009
Abstract
The spin-polarized electronic structure of on both sides of a three-layer Ni{100} slab has been calculated using the self-consistent local-orbital method. The Ni layer adjacent to the Cu overlayer has its magnetic moment reduced to compared with the bulklike center-plane moment . The Cu adlayer is essentially unpolarized. We attribute the interface-moment reduction to charge transfer and hybridization of Cu and Ni levels. The -electron number is 8.91 at the interface, while the central-plane value is 8.74, just as we found earlier for five-layer Ni{100}. All layers are nearly charge neutral. Our results for the magnetic moments agree well with those of Tersoff and Falicov, who did not allow for charge-transfer effects. Adsorbate bands are presented which should be observable in angle-resolved photoemission spectroscopy. These bands may be described as Cu-monolayer bands, shifted and broadened by interaction with the Ni substrate.
Keywords
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