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

Handle URI:
http://hdl.handle.net/10754/564358
Title:
Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study
Authors:
Heryadi, Dodi; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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 1.67 μ B. © 2011 Materials Research Society.
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:
Cambridge University Press (CUP)
Journal:
MRS Proceedings
Conference/Event name:
2010 MRS Fall Meeting
Issue Date:
Jan-2011
DOI:
10.1557/opl.2011.15
Type:
Conference Paper
ISSN:
02729172
ISBN:
9781618395054
Appears in Collections:
Conference Papers; 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.accessioned2015-08-04T06:24:50Zen
dc.date.available2015-08-04T06:24:50Zen
dc.date.issued2011-01en
dc.identifier.isbn9781618395054en
dc.identifier.issn02729172en
dc.identifier.doi10.1557/opl.2011.15en
dc.identifier.urihttp://hdl.handle.net/10754/564358en
dc.description.abstractDue 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.en
dc.publisherCambridge University Press (CUP)en
dc.titleStructural properties of iron nitride on Cu(100): An ab-initio molecular dynamics studyen
dc.typeConference Paperen
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.journalMRS Proceedingsen
dc.conference.date29 November 2010 through 3 December 2010en
dc.conference.name2010 MRS Fall Meetingen
dc.conference.locationBoston, MAen
kaust.authorHeryadi, Dodien
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.