We calculated the electronic structure of Cu films one, two and four layers thick using a tight-binding approach. An iterative procedure was used in order to dispose of the self-consistency requirements arising from the changes in the fractional occupancies of the various orbitals. The results show that the electronci structure for films of small thickness is intermediate between that of an isolated atom and that of a perfect crystal. A detailed comparison with previous theoretical work is presented, and the source of the various discrepancies is discussed.
A self-consistent calculation of the electronic structure of thin copper films / Bertoni, Carlo Maria; Bisi, Olmes; CALANDRA BUONAURA, Carlo; Manghi, Franca. - In: THIN SOLID FILMS. - ISSN 0040-6090. - STAMPA. - 43:(1977), pp. 251-259.
A self-consistent calculation of the electronic structure of thin copper films
BERTONI, Carlo Maria;BISI, Olmes;CALANDRA BUONAURA, Carlo;MANGHI, Franca
1977
Abstract
We calculated the electronic structure of Cu films one, two and four layers thick using a tight-binding approach. An iterative procedure was used in order to dispose of the self-consistency requirements arising from the changes in the fractional occupancies of the various orbitals. The results show that the electronci structure for films of small thickness is intermediate between that of an isolated atom and that of a perfect crystal. A detailed comparison with previous theoretical work is presented, and the source of the various discrepancies is discussed.
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