Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
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arXiv
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| Format: | Preprint |
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2023
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| _version_ | 1866929255376486400 |
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| author | Denchfield, Adam Park, Hyowon Hemley, Russell J. |
| author_facet | Denchfield, Adam Park, Hyowon Hemley, Russell J. |
| contents | First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E$_F$). These N-doped LuH$_3$-based structures also exhibit an interconnected metallic hydrogen network, which is a common feature of high-T$_c$ hydride superconductors. Electronic property systematics give estimates of T$_c$ for optimally ordered structures that are well above the critical temperatures predicted for structures considered previously. The vHs and flat bands near E$_F$ are enhanced in DFT+U calculations, implying strong correlation physics should also be considered for first-principles studies of these materials. These results provide a basis for understanding the novel electronic properties observed for nitrogen-doped lutetium hydride. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2305_18196 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides Denchfield, Adam Park, Hyowon Hemley, Russell J. Materials Science Superconductivity First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E$_F$). These N-doped LuH$_3$-based structures also exhibit an interconnected metallic hydrogen network, which is a common feature of high-T$_c$ hydride superconductors. Electronic property systematics give estimates of T$_c$ for optimally ordered structures that are well above the critical temperatures predicted for structures considered previously. The vHs and flat bands near E$_F$ are enhanced in DFT+U calculations, implying strong correlation physics should also be considered for first-principles studies of these materials. These results provide a basis for understanding the novel electronic properties observed for nitrogen-doped lutetium hydride. |
| title | Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides |
| topic | Materials Science Superconductivity |
| url | https://arxiv.org/abs/2305.18196 |