English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/102306
Compartir / Impacto:
Add this article to your Mendeley library MendeleyBASE
Citado 4 veces en Web of Knowledge®  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)

Hybridization between Cu-O chain and Cu(110) surface states in the O(2×1)/Cu(110) surface from first principles

Autor Cabrera-Sanfélix, Pepa ; Lin, Chungwei; Arnau, Andrés ; Sánchez-Portal, Daniel
Fecha de publicación 2013
EditorInstitute of Physics Publishing
Citación Journal of Physics Condensed Matter 25(13): 135003 (2013)
ResumenThe O(2×1)/Cu(110) surface reconstruction of the Cu(110) surface is induced by 0.5 ML of oxygen adsorption and is formed by Cu-O chains running along the [001] direction. Here, we show that hybridization between surface states of the Cu(110) substrate and one-dimensional states of the Cu-O chains is crucial in understanding the electronic structure of this surface. Specifically, the interaction between one occupied antibonding band of the Cu-O chain with O(py) character (y-axis taken along the Cu-O chain direction) and the partially occupied surface state at the Y point of the clean Cu(110) surface with Cu(py) character causes major changes in the electronic structure close to the Fermi energy (EF). This surface state decays very slowly into the bulk and a thick slab is needed to properly describe it, which might explain why the importance of this hybridization has not been recognized so far. In our calculations we obtain two hybrid bands: (i) a fully occupied band that strongly hybridizes with the bulk Cu sp states nearby EF, becoming a very broad resonance, thus explaining why it is not observed in photoemission experiments; (ii) an empty band that acquires surface state character, including its dispersion close to the zone boundary at the Y point. This splitting induces a partial population of the py antibonding band that is necessary to reconcile the calculated charge transfer from the Cu(110) substrate to the Cu-O chain (∼0.5 electrons/f.u.) with the apparently fully occupied band structure of the adsorbed Cu-O chain (consistent with 1 electron transferred per formula unit). © 2013 IOP Publishing Ltd.
URI http://hdl.handle.net/10261/102306
Identificadoresdoi: 10.1088/0953-8984/25/13/135003
issn: 0953-8984
e-issn: 1361-648X
Aparece en las colecciones: (CFM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
accesoRestringido.pdf15,38 kBAdobe PDFVista previa
Mostrar el registro completo

NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.