Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866908285319249920 |
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| author | Sharma, Shekhar Jung, Myung-Chul LaBollita, Harrison Botana, Antia S. |
| author_facet | Sharma, Shekhar Jung, Myung-Chul LaBollita, Harrison Botana, Antia S. |
| contents | Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R= rare-earth), and the subsequent enhancement of their T$_c$ with pressure, we investigate the evolution of the electronic structure and magnetic properties of this family of materials via first-principles calculations employing hydrostatic and chemical pressure as tuning knobs. Overall, our analysis shows that pressure tends to increase the R-$5d$ self-doping effect, as well as the Ni-$d _{x^{2}-y^{2}}$ bandwidth, the $e_g$ energy splitting, the charge transfer energy, and the superexchange ($J$). Using the energy scale of $J$ as a predictor of superconducting tendencies, we anticipate that pressure can indeed be a feasible means to further increase the T$_c$ in this family of materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2403_07176 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates Sharma, Shekhar Jung, Myung-Chul LaBollita, Harrison Botana, Antia S. Superconductivity Materials Science Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO$_2$ (R= rare-earth), and the subsequent enhancement of their T$_c$ with pressure, we investigate the evolution of the electronic structure and magnetic properties of this family of materials via first-principles calculations employing hydrostatic and chemical pressure as tuning knobs. Overall, our analysis shows that pressure tends to increase the R-$5d$ self-doping effect, as well as the Ni-$d _{x^{2}-y^{2}}$ bandwidth, the $e_g$ energy splitting, the charge transfer energy, and the superexchange ($J$). Using the energy scale of $J$ as a predictor of superconducting tendencies, we anticipate that pressure can indeed be a feasible means to further increase the T$_c$ in this family of materials. |
| title | Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates |
| topic | Superconductivity Materials Science |
| url | https://arxiv.org/abs/2403.07176 |