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Properties of Pt-supported iron oxide ultra-thin films: similarity of Hubbard-corrected and hybrid density functional theory description.

Authors
  • Prada, Stefano
  • Giordano, Livia
  • Pacchioni, Gianfranco
  • Noguera, Claudine
  • Goniakowski, Jacek
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Oct 14, 2014
Volume
141
Issue
14
Pages
144702–144702
Identifiers
DOI: 10.1063/1.4897196
PMID: 25318733
Source
Medline
License
Unknown

Abstract

We report a first principles study on the properties of Pt(111)-supported FeO(111) monolayer. We confront results issued from PBE+U and HSE06 approximations, and analyze the impact of the more accurate hybrid description of the electronic structure of the metal/oxide interface on a large variety of calculated characteristics of this system. In particular, we analyze the behavior of its work function and its consequences on the spontaneous charging of adsorbed Au adatoms. We also consider the FeO2 nano-oxide phase and its peculiar oxygen storage characteristics, responsible for the unusual catalytic properties of FeO(x)/Pt system. We show that while the hybrid approximation does indeed substantially improve the electronic characteristics of iron oxide, of individual Au adatoms, or oxygen molecules, its overall impact on the calculated properties of the composed FeO/Pt system is very small. We assign this to the relatively small effect of the hybrid approximation on the band structure alignment. This shows that the less computationally demanding DFT+U approximation remains a fully adequate tool in theoretical studies on this kind of systems. This is particularly important for calculations on realistic systems, with large-size reconstructions induced by the lattice mismatch at the interface between the two materials.

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