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. 2017 Sep 26;7:12299. doi: 10.1038/s41598-017-12525-x

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Energy contributions at the saddle point. Total energy per shell and contributions of the individual interactions are shown relative to the FM state for fcc-Pd/Fe/Ir(111) over the lattice shells of the saddle point for (a) DFT (J _DFT) and (b) effective (J _eff) parameters. Atoms with the same distance to the midpoint of the saddle point are defined as one shell. The insets show the corresponding saddle point configurations.