Thin films of nickel oxide on a silver substrate have been extensively studied both experimentally and theoretically. In this paper we present band structure calculations of one, two, three and five layer NiO/Ag(100) systems using a GGA+U density functional method and study the approach of the system towards the bulk situation. We find that the interfacial layer is metallised and that even for a five-layer system, the substrate still affects the properties of the outermost and central layers, suggesting that these layers have not yet reached convergence towards bulk properties. This may affect some of the more sensitive properties of the system.
Analysis of the electronic structure of ultrathin NiO/Ag(100) films
Fortunelli A
2010
Abstract
Thin films of nickel oxide on a silver substrate have been extensively studied both experimentally and theoretically. In this paper we present band structure calculations of one, two, three and five layer NiO/Ag(100) systems using a GGA+U density functional method and study the approach of the system towards the bulk situation. We find that the interfacial layer is metallised and that even for a five-layer system, the substrate still affects the properties of the outermost and central layers, suggesting that these layers have not yet reached convergence towards bulk properties. This may affect some of the more sensitive properties of the system.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
