Analysis of the electronic structure of ultrathin NiO/Ag(100) films |
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Authors: | I O Thomas and A Fortunelli |
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Institution: | 1.Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche (IPCF-CNR), Via G. Moruzzi 1, I,Pisa,Italy |
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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. |
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Keywords: | |
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