Beyond the orbitally-resolved magnetic exchange in CrI$_{3}$ and NiI$_{2}$
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arXiv
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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866913687962386432 |
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| author | Šabani, Denis Bacaksız, Cihan Milošević, Milorad V. |
| author_facet | Šabani, Denis Bacaksız, Cihan Milošević, Milorad V. |
| contents | The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary pair of atoms in a given material. We apply it to the archetypal 2D magnetic monolayers CrI3 and NiI2, to reveal the previously underrated dx2-y2,dx2-y2 contribution as either the leading or the second largest contribution to the total magnetic exchange. We proceed to explore the microscopic mechanisms behind all the non-zero orbital contributions in both CrI3 and NiI2, and generalize the findings to other magnetic monolayers dominated by d8 and d3 electronic configurations of the magnetic atoms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_08273 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Beyond the orbitally-resolved magnetic exchange in CrI$_{3}$ and NiI$_{2}$ Šabani, Denis Bacaksız, Cihan Milošević, Milorad V. Materials Science Computational Physics The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary pair of atoms in a given material. We apply it to the archetypal 2D magnetic monolayers CrI3 and NiI2, to reveal the previously underrated dx2-y2,dx2-y2 contribution as either the leading or the second largest contribution to the total magnetic exchange. We proceed to explore the microscopic mechanisms behind all the non-zero orbital contributions in both CrI3 and NiI2, and generalize the findings to other magnetic monolayers dominated by d8 and d3 electronic configurations of the magnetic atoms. |
| title | Beyond the orbitally-resolved magnetic exchange in CrI$_{3}$ and NiI$_{2}$ |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2502.08273 |