Presentation Information
[9a-A31-2]Theoretical study performing first-principles calculation on hole-doped infinite-layer cuprate superconductor thin film
〇Naotaka Tanaka1, Reo Kono1, Kazuhiko Kuroki3, Hirofumi Sakakibara2,1 (1.Fac. of Eng., Tottori Univ., 2.AMES, Tottori Univ., 3.Dept. of Phys., Univ. of Osaka)
Keywords:
superconductivity,cuprate,first-principles calculation
Three-layer mercury cuprates remain the highest-Tc superconductors at ambient pressure. The infinite-layer cuprate, regarded as the conducting layer extracted, was long predicted to show high Tc upon hole doping, recently realized in SrCuO2 thin films. It is also a complete counterpart, including the block layer, to the infinite-layer nickelate found in 2019. We study the origin of the high Tc by first-principles and many-body simulations. Under epitaxial strain, we fix the in-plane lattice constants to the substrate and optimize the c-axis length within DFT. We also compute the phonon spectra to confirm dynamical stability under the substrate constraint. From the resulting bands and Kohn-Sham orbitals, we build a real-space effective Hamiltonian on Cu d-orbitals via maximally localized Wannier functions, apply the fluctuation-exchange approximation, and solve the linearized Eliashberg equation, validating the model against other cuprates, nickelates and experimental Tc.