TY - JOUR
T1 - Formation dynamics of FeN thin films on Cu(100)
AU - Heryadi, Dodi
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012/1
Y1 - 2012/1
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/562046
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261411015247
UR - http://www.scopus.com/inward/record.url?scp=84855873120&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.12.029
DO - 10.1016/j.cplett.2011.12.029
M3 - Article
SN - 0009-2614
VL - 523
SP - 78
EP - 82
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -