Dopant-induced stabilization of three-dimensional charge order in cuprates
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arXiv
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908882519982080 |
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| author | Jin, Zheting Ismail-Beigi, Sohrab |
| author_facet | Jin, Zheting Ismail-Beigi, Sohrab |
| contents | We investigate the microscopic mechanisms behind the stabilization of three-dimensional (3D) charge order by Pr doping in YBa$_2$Cu$_3$O$_7$ (YBCO7). Density-functional-theory calculations locate the lowest-energy Pr superlattices for both Ba- and Y-site substitution. In the Ba-site case, the smaller Pr ion pulls the surrounding atoms inward. This breathing-mode distortion pins charge-stripe walls to the Pr columns and forces them to align along the $c$ axis. Y-site Pr is larger than the host ion, produces an outward distortion, and fails to pin the stripes. Coarse-grained Monte-Carlo simulations show that the stripe correlation length rises in step with the structural correlation length of the Pr dopant as observed in prior experiments. We thus identify Ba-site substitution and dopant-induced lattice pinning as the key mechanism behind 3D charge order in Pr-doped YBCO7. This approach provides quantitative guidelines for engineering electronic orders through targeted ionic substitution. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_17048 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dopant-induced stabilization of three-dimensional charge order in cuprates Jin, Zheting Ismail-Beigi, Sohrab Strongly Correlated Electrons Superconductivity We investigate the microscopic mechanisms behind the stabilization of three-dimensional (3D) charge order by Pr doping in YBa$_2$Cu$_3$O$_7$ (YBCO7). Density-functional-theory calculations locate the lowest-energy Pr superlattices for both Ba- and Y-site substitution. In the Ba-site case, the smaller Pr ion pulls the surrounding atoms inward. This breathing-mode distortion pins charge-stripe walls to the Pr columns and forces them to align along the $c$ axis. Y-site Pr is larger than the host ion, produces an outward distortion, and fails to pin the stripes. Coarse-grained Monte-Carlo simulations show that the stripe correlation length rises in step with the structural correlation length of the Pr dopant as observed in prior experiments. We thus identify Ba-site substitution and dopant-induced lattice pinning as the key mechanism behind 3D charge order in Pr-doped YBCO7. This approach provides quantitative guidelines for engineering electronic orders through targeted ionic substitution. |
| title | Dopant-induced stabilization of three-dimensional charge order in cuprates |
| topic | Strongly Correlated Electrons Superconductivity |
| url | https://arxiv.org/abs/2507.17048 |