Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866929396529496064 |
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| author | Denchfield, Adam Belli, Francesco Zurek, Eva Park, Hyowon Hemley, Russell J |
| author_facet | Denchfield, Adam Belli, Francesco Zurek, Eva Park, Hyowon Hemley, Russell J |
| contents | We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based bands at the Fermi level. Although LuH$_{2.875}$N$_{0.125}$ exhibits an instability persisting up to 17 GPa, it is anharmonically stable near ambient pressure when accounting for quantum nuclear effects. The presence of flat bands near $E_\text{F}$ is understood to arise from destructive\ quantum interference between N-p and surrounding H-s orbitals, with certain types of defects leaving the flat bands unaffected. The results suggest there is an optimal pressure near ambient where the superconducting $T_{\text{c}}$ is maximized in this structure by anharmonically-stabilized low-frequency and non-adiabatically coupled high-frequency hydrogen modes. Despite the metastability of this structure, its electronic properties and dynamical stability when calculated beyond a classical harmonic approach can explain the reported near-ambient superconductivity in Lu-H-N. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_01350 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride Denchfield, Adam Belli, Francesco Zurek, Eva Park, Hyowon Hemley, Russell J Superconductivity Materials Science We explore electronic and structural properties of Fm$\overline{3}$m Lu-H-N structures with specific N,H ordering as plausible candidates for near-ambient superconductivity possibly originating from their remarkably narrow hydrogen-based bands at the Fermi level. Although LuH$_{2.875}$N$_{0.125}$ exhibits an instability persisting up to 17 GPa, it is anharmonically stable near ambient pressure when accounting for quantum nuclear effects. The presence of flat bands near $E_\text{F}$ is understood to arise from destructive\ quantum interference between N-p and surrounding H-s orbitals, with certain types of defects leaving the flat bands unaffected. The results suggest there is an optimal pressure near ambient where the superconducting $T_{\text{c}}$ is maximized in this structure by anharmonically-stabilized low-frequency and non-adiabatically coupled high-frequency hydrogen modes. Despite the metastability of this structure, its electronic properties and dynamical stability when calculated beyond a classical harmonic approach can explain the reported near-ambient superconductivity in Lu-H-N. |
| title | Quantum Stabilization and Flat Hydrogen-based Bands of Nitrogen-doped Lutetium Hydride |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2403.01350 |