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Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study

Published online by Cambridge University Press:  14 January 2011

Dodi Heryadi and
Udo Schwingenschlögl
Dodi Heryadi
Affiliation:
Supercomputing Laboratory, King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia
Udo Schwingenschlögl
Affiliation:
Physical Science & Engineering, King Abdullah University of Science and Technology (KAUST), Kingdom of Saudi Arabia
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Abstract

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 1.67μB.

Keywords

nitrideepitaxyFe

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