Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties

Jung Hyun Noh, Osman I Osman, Saadullah G. Aziz, Paul Winget, Jean-Luc Bredas

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89 Scopus citations


We present a comprehensive investigation, via first-principles density functional theory (DFT) calculations, of various surface terminations of magnetite, Fe3O4 (111), a major iron oxide which has also a number of applications in electronics and spintronics. We compare the thermodynamic stability and electronic structure among the different surfaces terminations. Interestingly, we find that surfaces modified with point defects and adatoms can be more stable than bulk-like terminations. These surfaces show different surface chemistry, electronic structures and distinctive spin polarization features near the Fermi level from those previously considered in the literature. Our studies provide an atomic level insight for magnetite surfaces, which is a necessary step to understanding their interfaces with organic layers in OLED and spintronic devices.
Original languageEnglish (US)
Pages (from-to)5856-5867
Number of pages12
JournalChemistry of Materials
Issue number17
StatePublished - Aug 18 2015

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KAUST Repository Item: Exported on 2020-10-01


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