Role of topotactic hydrogen in Superconductivity of Infinite-layer Nickelate NdNiO$_{2}$: A first-principles and variational Monte Carlo study
Fuente:
arXiv
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866915346615631872 |
|---|---|
| author | Gupta, Manoj Maurya, Arun Kumar Medhi, Amal Dasgupta, Tanusri Saha |
| author_facet | Gupta, Manoj Maurya, Arun Kumar Medhi, Amal Dasgupta, Tanusri Saha |
| contents | Employing combination of first-principles calculations, low-energy model construction, and variational Monte Carlo solution of the ab-initio derived Hubbard model, we study the effect of hydrogenation in the electronic structure and superconducting properties of infinite-layer nickelate, NdNiO$_2$. We find that the introduction of hydrogen at the apical oxygen vacancy position strongly influences the Wannier function corresponding to the effective interstitial orbital at the Ni site bound to the hydrogen. This results in the near disappearance of the electron pocket at the $k_z$ = $π$ Fermi surface, keeping that of $k_z$ = 0 unchanged, compared to the dehydrogenated case. The two-band model thus remains valid even in the presence of H. The calculated superconducting order parameters both in absence and presence of H, show a two-hump superconductivity arising the two overlapping domes, one arising from $d_{x^{2}-y^{2}}$ and another arising from interstitial orbital degree of freedom. Hydrogenation strengthens the latter, marginally affecting the former. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_13399 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Role of topotactic hydrogen in Superconductivity of Infinite-layer Nickelate NdNiO$_{2}$: A first-principles and variational Monte Carlo study Gupta, Manoj Maurya, Arun Kumar Medhi, Amal Dasgupta, Tanusri Saha Superconductivity Materials Science Strongly Correlated Electrons Employing combination of first-principles calculations, low-energy model construction, and variational Monte Carlo solution of the ab-initio derived Hubbard model, we study the effect of hydrogenation in the electronic structure and superconducting properties of infinite-layer nickelate, NdNiO$_2$. We find that the introduction of hydrogen at the apical oxygen vacancy position strongly influences the Wannier function corresponding to the effective interstitial orbital at the Ni site bound to the hydrogen. This results in the near disappearance of the electron pocket at the $k_z$ = $π$ Fermi surface, keeping that of $k_z$ = 0 unchanged, compared to the dehydrogenated case. The two-band model thus remains valid even in the presence of H. The calculated superconducting order parameters both in absence and presence of H, show a two-hump superconductivity arising the two overlapping domes, one arising from $d_{x^{2}-y^{2}}$ and another arising from interstitial orbital degree of freedom. Hydrogenation strengthens the latter, marginally affecting the former. |
| title | Role of topotactic hydrogen in Superconductivity of Infinite-layer Nickelate NdNiO$_{2}$: A first-principles and variational Monte Carlo study |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2506.13399 |