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Many issues concerning the origin of high-temperature superconductivity (HTS)are still under debate. For example, how the magnetic ordering varies withdoping and its relationship with the superconducting temperature; and why themaximal Tc always occurs near the quantum critical point. In this paper, takinghole-doped La2CuO4 as a classical example, we employ the first-principles bandstructure and total energy calculations and Monte Carlo simulations to explorehow the symmetry-breaking magnetic ground state evolves with hole doping andthe origin of a dome-shaped superconductivity region in the phase diagram. Wedemonstrate that the local antiferromagnetic ordering and doping play key rolesin determining the electron-phonon coupling, thus Tc. Initially, the La2CuO4possesses a checkerboard local antiferromagnetic ground state. As the holedoping increases, Tc increases with the increase of the density of states atthe Fermi surface. But as the doping increases further, the strength of theantiferromagnetic interaction weakens. At the critical doping level, a magneticphase transition occurs that reduces the local antiferromagnetism-assistedelectron-phonon coupling, thus diminishing the Tc. The superconductivitydisappears in the heavily overdoped region when the antiferromagnetic orderingdisappears. These observations could account for why cuprates have adome-shaped superconductivity region in the phase diagram. Our study, thus,contributes to a fundamental understanding of the correlation between doping,local magnetic ordering, and superconductivity of HTS.

Theoretical understanding of correlation between magnetic phase transition and the superconducting dome in high-Tc cuprates