2026-09-21T11:00:21Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:3p6fv-8hd59 2026-08-18T08:59:38Z community-mcarchive openaire_data

von Malottki, Stephan Li, Ben von Malottki, Stephan Rignanese, Gian-Marco 2026-08-18 <p>The determination of magnetic exchange interactions is essential for the quantitative description and predictive modeling of magnetic materials. In this work, we present a neighbor-shell-based screening method for selecting magnetic configurations suitable for extracting Heisenberg exchange parameters beyond nearest-neighbor from density functional theory calculations. Using only the structure, the proposed approach identifies the linear independence of neighbor-shell contributions before any first-principles calculations instead of relying on trial-and-error generation of magnetic configurations. We apply the proposed approach to two representative classes of magnetic configurations: random spin states and spin spirals, and validate its predictions against direct DFT fitting for Fe and MnF$_2$. We show that only parameters obtained when all relevant neighbor-shell contributions are linearly independent remain transferable to other magnetic configurations. This dataset contains the first-principles calculation data and fitting results supporting the study of magnetic-configuration selection for the extraction of Heisenberg exchange interactions. </p> application/gzip application/octet-stream application/gzip https://doi.org/10.24435/materialscloud:zg-1w oai:materialscloud.org:3p6fv-8hd59 mcid:2026.160 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:ya-at info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Heisenberg exchange interactions Neighbor-shell analysis Spin spirals Random spin states Magnetic-configuration design for reliable Heisenberg exchange parameters info:eu-repo/semantics/other