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Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor

Understanding physics of high-$T_c$ cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and competing orders, ab initio and quantitative understanding is lacking. Here, we reproduce the experimental phase diagram of HgBa$_2$CuO$_{4+y}$ by solving its ab initio low-energy effective Hamiltonian without adjustable parameters. It shows a superconducting phase in a wide range of hole density $δ$, and its competition with charge period-4 plus spin period-8 stripe order near $δ\sim 0.1$, in agreement with experimental results including recent X-ray scattering. Then a crucial role of off-site interactions in stabilizing the superconductivity is elucidated with emphasis on charge fluctuations. It also clarifies the condensation energy mainly contributed from the onsite Coulomb interaction. The present achievement will enable deeper, predictable understanding on open issues of the high-$T_c$ superconducting mechanism and promote ab initio studies on strongly correlated electrons beyond parametrized model studies.