Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
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2023
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| _version_ | 1866914449298817024 |
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| author | Nguyen, Thi Phuong Thao Yamauchi, Kunihiko |
| author_facet | Nguyen, Thi Phuong Thao Yamauchi, Kunihiko |
| contents | Density-functional-theory calculations were performed to investigate the magnetism in a series of triangular-lattice monolayer MCl2 (M=V, Mn, and Ni). The magnetic stability manifests a distinct chemical trend; VCl2 and MnCl2 show the antiferromagnetic ground states and NiCl2 shows the ferromagnetic ground state. The microscopic mechanism behind the magnetic interaction is explained by the so-called Goodenough-Kanamori-Anderson rules and by the virtual-hopping process through the hopping integrals between the 3d-orbital maximally localized Wannier functions. Our result highlights the role of the direct exchange interaction and the superexchange interaction in the magnetic stabilization in two-dimensional magnets. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2308_06068 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni Nguyen, Thi Phuong Thao Yamauchi, Kunihiko Materials Science Strongly Correlated Electrons Density-functional-theory calculations were performed to investigate the magnetism in a series of triangular-lattice monolayer MCl2 (M=V, Mn, and Ni). The magnetic stability manifests a distinct chemical trend; VCl2 and MnCl2 show the antiferromagnetic ground states and NiCl2 shows the ferromagnetic ground state. The microscopic mechanism behind the magnetic interaction is explained by the so-called Goodenough-Kanamori-Anderson rules and by the virtual-hopping process through the hopping integrals between the 3d-orbital maximally localized Wannier functions. Our result highlights the role of the direct exchange interaction and the superexchange interaction in the magnetic stabilization in two-dimensional magnets. |
| title | Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2308.06068 |