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| Format: | Preprint |
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2024
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| Online Access: | https://arxiv.org/abs/2410.00600 |
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| _version_ | 1866916418006548480 |
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| author | Chatterjee, Joydeep Patel, Shubham Taraphder, A |
| author_facet | Chatterjee, Joydeep Patel, Shubham Taraphder, A |
| contents | We investigate the electronic properties of charge density wave (CDW) heterostructures out of monolayers of 1T-NbSe$_2$ and 1T-Ta$X_2$ (where, $X=$ S and Se) using first-principles followed by dynamical calculations. The CDW-ordered crystal structures are simulated using $\sqrt{13}\times\sqrt{13}$ supercells of NbSe$_2$ and Ta$X_2$. These two-dimensional heterostructures are modeled by stacking monolayers of NbSe$_2$ and Ta$X_2$ along (001) direction. Our investigations reveal the presence of non-zero magnetic moments in NbSe$_2/$TaS$_2$, albeit without a long-range magnetic order, raising the issue of a possible quantum spin liquid (QSL) as suggested for monolayer 1T-TaS$_2$ recently. In contrast, the NbSe$_2/$TaSe$_2$ heterostructure exhibits no magnetic moment. In order to capture the dynamical effects of local correlation, we use DFT plus multi-orbital dynamical mean field theory (MO-DMFT). Our findings indicate that NbSe$_2/$TaS$_2$ is considerably influenced by the dynamic corrections, whereas NbSe$_2/$TaSe$_2$ shows minimal effects. Additionally, an orbital-selective Mott transition (OSMT) is observed in the NbSe$_2/$TaS$_2$ bilayer heterostructure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_00600 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Orbital selective Mott transition and magnetic moment in charge density wave heterostructures NbSe$_2/$Ta$X_2$ Chatterjee, Joydeep Patel, Shubham Taraphder, A Strongly Correlated Electrons Materials Science We investigate the electronic properties of charge density wave (CDW) heterostructures out of monolayers of 1T-NbSe$_2$ and 1T-Ta$X_2$ (where, $X=$ S and Se) using first-principles followed by dynamical calculations. The CDW-ordered crystal structures are simulated using $\sqrt{13}\times\sqrt{13}$ supercells of NbSe$_2$ and Ta$X_2$. These two-dimensional heterostructures are modeled by stacking monolayers of NbSe$_2$ and Ta$X_2$ along (001) direction. Our investigations reveal the presence of non-zero magnetic moments in NbSe$_2/$TaS$_2$, albeit without a long-range magnetic order, raising the issue of a possible quantum spin liquid (QSL) as suggested for monolayer 1T-TaS$_2$ recently. In contrast, the NbSe$_2/$TaSe$_2$ heterostructure exhibits no magnetic moment. In order to capture the dynamical effects of local correlation, we use DFT plus multi-orbital dynamical mean field theory (MO-DMFT). Our findings indicate that NbSe$_2/$TaS$_2$ is considerably influenced by the dynamic corrections, whereas NbSe$_2/$TaSe$_2$ shows minimal effects. Additionally, an orbital-selective Mott transition (OSMT) is observed in the NbSe$_2/$TaS$_2$ bilayer heterostructure. |
| title | Orbital selective Mott transition and magnetic moment in charge density wave heterostructures NbSe$_2/$Ta$X_2$ |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2410.00600 |