Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study

Dodi Heryadi, Udo Schwingenschlögl

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Due to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67 μ B. © 2011 Materials Research Society.
Original languageEnglish (US)
Title of host publicationMRS Proceedings
PublisherCambridge University Press (CUP)
Number of pages5
ISBN (Print)9781618395054
StatePublished - Jan 14 2011

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KAUST Repository Item: Exported on 2020-10-01


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