Electronic structure and minimal models for flat and corrugated CuO monolayers: an ab initio study
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2024
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| _version_ | 1866915002850476032 |
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| author | Slobodchikov, A. A. Nekrasov, I. A. Begunovich, L. V. Makarov, I. A. Korshunov, M. M. Ovchinnikov, S. G. |
| author_facet | Slobodchikov, A. A. Nekrasov, I. A. Begunovich, L. V. Makarov, I. A. Korshunov, M. M. Ovchinnikov, S. G. |
| contents | $\mathrm{CuO}$ atomic thin monolayer ($\mathrm{mlCuO}$) was synthesized recently. Interest in the $\mathrm{mlCuO}$ is based on its close relation to $\mathrm{CuO_2}$ layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat $\mathrm{mlCuO}$ as well as the corrugated $\mathrm{mlCuO}$ within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat $\mathrm{mlCuO}$, the $\mathrm{Cu}$-$3d_{x^2-y^2}$ band crosses the Fermi level, while the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band is located just below it. The corrugation leads to a significant shift of the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band down in energy and a degeneracy lifting for the $\mathrm{Cu}$-$3d_{x^2-y^2}$ bands. Corrugated $\mathrm{mlCuO}$ is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered $\mathrm{CuO}$ monolayers with bulk $\mathrm{CuO}$ systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both $\mathrm{mlCuO}$ and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated $\mathrm{mlCuO}$ using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2411_01130 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Electronic structure and minimal models for flat and corrugated CuO monolayers: an ab initio study Slobodchikov, A. A. Nekrasov, I. A. Begunovich, L. V. Makarov, I. A. Korshunov, M. M. Ovchinnikov, S. G. Superconductivity Strongly Correlated Electrons $\mathrm{CuO}$ atomic thin monolayer ($\mathrm{mlCuO}$) was synthesized recently. Interest in the $\mathrm{mlCuO}$ is based on its close relation to $\mathrm{CuO_2}$ layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat $\mathrm{mlCuO}$ as well as the corrugated $\mathrm{mlCuO}$ within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat $\mathrm{mlCuO}$, the $\mathrm{Cu}$-$3d_{x^2-y^2}$ band crosses the Fermi level, while the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band is located just below it. The corrugation leads to a significant shift of the $\mathrm{Cu}$-$3d_{xz,yz}$ hybridized band down in energy and a degeneracy lifting for the $\mathrm{Cu}$-$3d_{x^2-y^2}$ bands. Corrugated $\mathrm{mlCuO}$ is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered $\mathrm{CuO}$ monolayers with bulk $\mathrm{CuO}$ systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both $\mathrm{mlCuO}$ and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated $\mathrm{mlCuO}$ using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space. |
| title | Electronic structure and minimal models for flat and corrugated CuO monolayers: an ab initio study |
| topic | Superconductivity Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2411.01130 |