Dome structure in pressure dependence of superconducting transition temperature for HgBa2Ca2Cu3O8 : Studies by ab initio low-energy effective Hamiltonian

Abstract

The superconducting (SC) cuprate HgBa2Ca2Cu3O8 (Hg1223) has the highest SC transition temperature Tc among cuprates at ambient pressure Pamb, namely, Tcopt≃138 K experimentally at the optimal hole doping concentration. Tcopt further increases under pressure P and reaches 164 K at optimal pressure Popt≃30 GPa, then Tcopt decreases with increasing P>Popt generating a dome structure [Gao , ]. This nontrivial and nonmonotonic P dependence of Tcopt calls for a theoretical understanding and mechanism. To answer this open question, we consider the low-energy effective Hamiltonian (LEH) for the antibonding (AB) Cu3dx2−y2/O2pσ band derived generally for the cuprates. In the AB LEH for cuprates with Nℓ≤2 laminated CuO2 planes between block layers, it was proposed that Tcopt is determined by a universal scaling Tcopt≃0.16|t1|FSC [Schmid , ], where t1 is the nearest-neighbor hopping, and the SC order parameter at optimal hole doping FSC mainly depends on the ratio u=U/|t1| where U is the onsite effective Coulomb repulsion: The u dependence of FSC has a peak at uopt≃8.5 and a steep decrease with decreasing u in the region u<uopt irrespective of materials dependent on other parameters. In this paper, we show that |t1| increases with P, whereas u decreases with P in the Hamiltonian of Hg1223. Based on these facts, we show that the domelike P dependence of Tcopt can emerge at least qualitatively if we assume Hg1223 with Nℓ=3 follows the same universal scaling for Tcopt, and Hg1223 is located at the slightly strong coupling region u≳uopt at Pamb and u≃uopt at Popt by taking account of expected corrections to our calculation. The consequence of these assumptions is the following: With increasing P within the range P<Popt, the increase in Tcopt is accounted for by the increase in |t1|, whereas FSC is insensitive to the decrease in u around ≃uopt and hence to P as well. At P>Popt, the decrease in Tcopt is accounted for by the decrease in u below uopt, which causes a rapid decrease in FSC dominating over the increase in |t1|. We further argue the appropriateness of these assumptions based on the insight from studies on other cuprate compounds in the literature. In addition, we discuss the dependencies of u and |t1| on each crystal parameter (CP), which provides hints for design of even higher Tcopt materials. Published by the American Physical Society 2024