Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study
Type
Conference PaperKAUST Department
Computational Physics and Materials Science (CPMS)Core Labs
KAUST Supercomputing Laboratory (KSL)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-01-14Online Publication Date
2011-01-14Print Publication Date
2011-01Permanent link to this record
http://hdl.handle.net/10754/564358
Metadata
Show full item recordAbstract
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.Citation
Heryadi, D., & Schwingenschlögl, U. (2011). Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study. MRS Proceedings, 1290. doi:10.1557/opl.2011.15Publisher
Cambridge University Press (CUP)Journal
MRS ProceedingsConference/Event name
2010 MRS Fall MeetingISBN
9781618395054ae974a485f413a2113503eed53cd6c53
10.1557/opl.2011.15