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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2204.13551 |
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| _version_ | 1866916289890484224 |
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| author | Zhang, Shuo Feng, Panjun Liu, Dapeng Wu, Hongfen Gao, Miao Xu, Tongshuai Yan, Xun-Wang Xie, Z. Y. |
| author_facet | Zhang, Shuo Feng, Panjun Liu, Dapeng Wu, Hongfen Gao, Miao Xu, Tongshuai Yan, Xun-Wang Xie, Z. Y. |
| contents | Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition metal nitrides with a planar structure, made up of $M$N$_4$ units aligned in the rhombic and square patterns. The two structural lattices have robust stability and good compatibility with different metal atoms, and the underlying mechanism is the combination of $sp^2$ hybridization, coordinate bond, and $π$ conjugation. With the metal atom changing from V, Cr, Mn, Fe to Co, the total charge of $M$N$_4$ system increases by one electron in turn, which results in continuous adjustability of the electronic and magnetic properties. The planar ligand field is another feature of the two $M$N$_4$ lattices, which brings about the special splitting of five suborbitals of 3$d$ metal atom and gives rise to strong magnetism. Moreover, room-temperature ferromagnetism in square-CoN$_4$ monolayer with the Curie temperatures of 321 K is determined by solving the Heisenberg model combined with Monte Carlo method. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2204_13551 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Two-dimensional binary transition metal nitride $M$N$_4$ ($M$ = V, Cr, Mn, Fe, Co) with a graphene-like structure and strong magnetic properties Zhang, Shuo Feng, Panjun Liu, Dapeng Wu, Hongfen Gao, Miao Xu, Tongshuai Yan, Xun-Wang Xie, Z. Y. Materials Science Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition metal nitrides with a planar structure, made up of $M$N$_4$ units aligned in the rhombic and square patterns. The two structural lattices have robust stability and good compatibility with different metal atoms, and the underlying mechanism is the combination of $sp^2$ hybridization, coordinate bond, and $π$ conjugation. With the metal atom changing from V, Cr, Mn, Fe to Co, the total charge of $M$N$_4$ system increases by one electron in turn, which results in continuous adjustability of the electronic and magnetic properties. The planar ligand field is another feature of the two $M$N$_4$ lattices, which brings about the special splitting of five suborbitals of 3$d$ metal atom and gives rise to strong magnetism. Moreover, room-temperature ferromagnetism in square-CoN$_4$ monolayer with the Curie temperatures of 321 K is determined by solving the Heisenberg model combined with Monte Carlo method. |
| title | Two-dimensional binary transition metal nitride $M$N$_4$ ($M$ = V, Cr, Mn, Fe, Co) with a graphene-like structure and strong magnetic properties |
| topic | Materials Science |
| url | https://arxiv.org/abs/2204.13551 |