Dome structure in pressure dependence of superconducting transition temperature for HgBa$_2$Ca$_2$Cu$_3$O$_8$ -- Studies by $ab$ $initio$ low-energy effective Hamiltonian (2312.16402v1)

Abstract: The superconducting (SC) cuprate HgBa$2$Ca$_2$Cu$_3$O$_8$ (Hg1223) has the highest $T{c}^{\rm opt}\simeq 138$ K (the experimental SC transition temperature at optimal hole doping) among cuprates at ambient pressure $P_{\rm amb}$. $T_{c}^{\rm opt}$ increases under pressure $P$ and reaches $164$ K at $P_{\rm opt}\simeq 30$ GPa, then decreases with increasing $P>P_{\rm opt}$. To understand the microscopic origin of this dome-like $P$ dependence of $T_{c}^{\rm opt}$, we consider the $ab$ $initio$ low-energy effective Hamiltonian (LEH) for the antibonding (AB) Cu$3d_{x^2-y^2}$/O$2p_{\sigma}$ band. In the AB LEH for cuprates with $N_\ell \leq 2$ laminated CuO$2$ planes between block layers, it was proposed that $T{c}^{\rm opt}\simeq 0.16|t_1|F_{\rm SC}$, where $t_1$ is the nearest neighbor hopping and the SC order parameter $F_{\rm SC}$ at optimal hole doping mainly depends on $u=U/|t_1|$ ($U$ is the onsite effective Coulomb repulsion): $F_{\rm SC}$ is maximal at $u_{\rm opt}\simeq 8.5$ and decreases sharply with decreasing $u$ for $u<u_{\rm opt}$. In this paper, we show that (I) $|t_1|$ increases with $P$, whereas (II) $u$ decreases with $P$ in the AB LEH of Hg1223. Based on (I,II), the dome-like $P$ dependence of $T_{c}^{\rm opt}$ emerges if we assume (A) Hg1223 with $N_\ell =3$ obeys $T_{c}^{\rm opt}\simeq 0.16|t_1|F_{\rm SC}$, and (B) $u\gtrsim u_{\rm opt}$ at $P_{\rm amb}$ and $u\simeq u_{\rm opt}$ at $P_{\rm opt}$ by including expected corrections to our $ab$ $initio$ calculation. The consequence of (A,B) is the following: At $P<P_{\rm opt}$, the increase in $T_{c}^{\rm opt}$ is accounted for by (I) whereas $F_{\rm SC}$ is insensitive to (II) and hence to $P$. At $P>P_{\rm opt}$, the decrease in $T_{c}^{\rm opt}$ is accounted for by (II): The rapid decrease in $F_{\rm SC}$ with decreasing $u$ for $u<u_{\rm opt}$ dominates over (I). We support (A,B) based on studies of other cuprates.