Dopant-induced stabilization of three-dimensional charge order in cuprates

Abstract: 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 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.