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| Format: | Preprint |
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2026
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| Online Access: | https://arxiv.org/abs/2604.10956 |
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| _version_ | 1866914470633144320 |
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| author | Partos, Alma Di Marco, Igor Sharma, Shivalika |
| author_facet | Partos, Alma Di Marco, Igor Sharma, Shivalika |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_10956 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA) Partos, Alma Di Marco, Igor Sharma, Shivalika Materials Science 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. |
| title | A first-principles study of bcc chromium beyond the generalized gradient approximation (GGA) |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.10956 |