Type
ArticleKAUST 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
2012-01Permanent link to this record
http://hdl.handle.net/10754/562046
Metadata
Show full item recordAbstract
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.Citation
Heryadi, D., & Schwingenschlögl, U. (2012). Formation dynamics of FeN thin films on Cu(100). Chemical Physics Letters, 523, 78–82. doi:10.1016/j.cplett.2011.12.029Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2011.12.029