Second Dome of Superconductivity in YBa$_2$Cu$_3$O$_7$ at High Pressure (2305.05715v3)

Abstract: Evidence is growing that a second dome of high-$T_\mathrm{c}$ superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here we use \emph{ab initio} methods without invoking any free parameters, such as the Hubbard $U$, to reveal that pressure could turn YBa$2$Cu$_3$O$_7$ into an ideal candidate for second-dome-superconductivity, displaying the predicted signature of strongly hybridized $d{x^2-y^2}$ and $d_{z^2}$ orbitals. Notably, pressure is found to induce a phase transition replacing the antiferromagnetic phases with an orbitally-degenerate $d$--$d$ phase. Our study suggests that the origin of the second dome is correlated with the oxygen-hole fraction in the CuO$_2$ planes and the collapse of the pseudogap phase.