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dc.contributor.authorHeryadi, Dodi
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:43:31Z
dc.date.available2015-08-03T09:43:31Z
dc.date.issued2012-01
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2011.12.029
dc.identifier.urihttp://hdl.handle.net/10754/562046
dc.description.abstractTo investigate the structural and magnetic properties of thin films of FeN we have performed ab initio molecular dynamics simulations of their formation on Cu(100) substrates. The iron nitride layers exhibit a p4gm(2 × 2) reconstruction and order ferromagnetically in agreement with experiment. We establish the dynamics and time scale of the film formation as a function of the film thickness. The process is split in two phases: formation of almost flat FeN layers and optimization of the distance to the substrate. Our calculated magnetic moments are 1.67 μ B, 2.14 μ B, and 2.21 μ B for one, two, and three monolayers of iron nitride. © 2011 Elsevier B.V. All rights reserved.
dc.publisherElsevier BV
dc.titleFormation dynamics of FeN thin films on Cu(100)
dc.typeArticle
dc.contributor.departmentKAUST Supercomputing Laboratory (KSL)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentCore Labs
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalChemical Physics Letters
kaust.personHeryadi, Dodi
kaust.personSchwingenschlögl, Udo


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