Formation dynamics of FeN thin films on Cu(100)

Handle URI:
http://hdl.handle.net/10754/562046
Title:
Formation dynamics of FeN thin films on Cu(100)
Authors:
Heryadi, Dodi; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
To 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.
KAUST Department:
KAUST Supercomputing Laboratory (KSL); Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Core Labs; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier
Journal:
Chemical Physics Letters
Issue Date:
Jan-2012
DOI:
10.1016/j.cplett.2011.12.029
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; KAUST Supercomputing Laboratory (KSL); Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorHeryadi, Dodien
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:43:31Zen
dc.date.available2015-08-03T09:43:31Zen
dc.date.issued2012-01en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.12.029en
dc.identifier.urihttp://hdl.handle.net/10754/562046en
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.en
dc.publisherElsevieren
dc.titleFormation dynamics of FeN thin films on Cu(100)en
dc.typeArticleen
dc.contributor.departmentKAUST Supercomputing Laboratory (KSL)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
kaust.authorHeryadi, Dodien
kaust.authorSchwingenschlögl, Udoen
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