First-principles Electronic Structure of Superconductor Ca4Al2O6Fe2P2: Comparison with LaFePO and Ca4Al2O6Fe2As2
Abstract
We investigate the electronic structures of iron-based superconductors having perovskite-like blocking layers, %Ca4Al2O6Fe2(As1-xPx)2 from first principles. Ca4Al2O6Fe2P2 and Ca4Al2O6Fe2As2 from first principles. Ca4Al2O6Fe2P2 is found to have two hole-like Fermi surfaces around , and one hole-like Fermi surface around M in the unfolded Brillouin zone. This is in contrast with LaFePO, where no Fermi surface is found around M. The relationship of their band structures and measured transition temperatures of superconductivity is discussed. The number of Fermi surfaces in Ca4Al2O6Fe2P2 is also different from that of Ca4Al2O6Fe2As2, in which only one Fermi surface is formed around . Analysis using maximally localized Wannier functions clarifies that the differences between their band structures originate mainly from the pnictogen height. We then analyze the alloying effect on the electronic structure of Ca4Al2O6Fe2AsP. It is found that its electronic structure is similar to that of Ca4Al2O6Fe2P2 and Ca4Al2O6Fe2As2 with the average crystal structure, though Ca4Al2O6Fe2AsP contains the pnictogen height disorder. We calculate the generalized susceptibility for Ca4Al2O6Fe2(As1-xPx)2 and clarify the factors determining its tendency.
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