2026-06-11T13:03:30Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:rdm6f-8qp56 2026-01-23T13:47:08Z openaire_data community-mcarchive

Partos, Alma Partos, Alma Di Marco, Igor Sharma, Shivalika 2026-01-23 <p>The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition metal elements, body-centered cubic (bcc) chromium stands out because of its spin-density wave (SDW) ground state, posing a long-standing challenge for density functional theory (DFT). Conventional functionals, such as the generalized-gradient approximation (GGA) and the local-density approximation (LDA), fail to predict this experimentally observed incommensurate SDW as the ground state. In this study, we present a comprehensive DFT analysis of bcc Cr employing GGA and a variety of meta-GGA functionals. We evaluated total energies, structural parameters, and magnetic properties across a wide range of SDW wave vectors. Our results show that all meta-GGA functionals overestimate the local magnetic moments and enhance the nodal magnetic frustration, destabilizing the SDW state relative to the commensurate antiferromagnetic (AF) configuration. Tao-Perdew-Staroverov-Scuseria (TPSS) yields results closest to those of the GGA, thus providing the most adequate description of bcc Cr among the meta-GGA functionals. These results emphasize the need for the further development of non-local or hybrid functionals tailored for complex magnetic systems.</p> application/zip text/plain https://doi.org/10.24435/materialscloud:sq-hq oai:materialscloud.org:rdm6f-8qp56 mcid:2026.23 eng Materials Cloud https://doi.org/10.1016/j.jmmm.2026.173847 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:sv-fm info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode magnetism DFT chromium spin-density waves A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA) info:eu-repo/semantics/other