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Motivated by recent experimental investigations of the isovalent dopingiron-based superconductors LaFe(AsxP1-x)O1-yFy and NdFe(AsxP1-x)O1-yFy wetheoretically study the correlation between the local lattice structure, theFermi surface, the spin fluctuation-mediated superconductivity, and thecomposition ratio. In the phosphides, the dXZ and dYZ orbitals barely hybridizearound the Gamma point to give rise to two intersecting ellipse shape Fermisurfaces. As the arsenic content increases and the Fe-As-Fe bond angle isreduced, the hybridization increases, so that the two bands are mixed to resultin concentric inner and outer Fermi surfaces, and the orbital charactergradually changes to dxz and dyz, where x-y axes are rotated by 45 degrees fromX-Y. This makes the orbital matching between the electron and hole Fermisurfaces better and enhances the spin fluctuation within the dxz/yz orbitals.On the other hand, the hybridization splits the two bands, resulting in a moredispersive inner band. Hence, there is a trade-off between the density ofstates and the orbital matching, thereby locally maximizing the dxz/yz spinfluctuation and superconductivity in the intermediate regime of As/P ratio. Theconsistency with the experiment strongly indicate the importance of the spinfluctuation played in this series of superconductors.

Origin of the non-monotonic variance of Tc in the 1111 iron based superconductors with isovalent doping