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In order to explore the reason why the single-layered cuprates, La(2-x)(Sr/Ba)(x)CuO4 (T(c)≃40  K) and HgBa2CuO(4+δ) (T(c)≃90  K) have such a significant difference in T(c), we study a two-orbital model that incorporates the d(z2) orbital on top of the d(x2-y2) orbital. It is found, with the fluctuation exchange approximation, that the d(z2) orbital contribution to the Fermi surface, which is stronger in the La system, works against d-wave superconductivity, thereby dominating over the effect of the Fermi surface shape. The result resolves the long-standing contradiction between the theoretical results on Hubbard-type models and the experimental material dependence of T(c) in the cuprates.

We theoretically examine the superconducting state of BaFe 2 (As 1Àx P x ) 2 , an isovalent doping 122-iron-pnictide superconductor. We construct a three-dimensional 10-orbital model by first-principles band calculation, and investigate the superconducting gap within the spin-fluctuation-mediated pairing mechanism. The gap is basically sAE, where the gap changes its sign between electron and hole Fermi surfaces, but three-dimensional nodal structures appear in the largely warped hole Fermi surface having a strong Z 2 =XZ=YZ orbital character. The present result, together with our previous study of the 1111 systems, explains the strong material dependence of the superconducting gap in iron pnictides.

In order to understand the material dependence of T c within the single-layered cuprates, we study a two-orbital model that considers both d x 2 −y 2 and d z 2 orbitals. We reveal that a hybridization of d z 2 on the Fermi surface substantially affects T c in the cuprates, where the energy difference E between the d x 2 −y2 and the d z 2 orbitals is identified to be the key parameter that governs both the hybridization and the shape of the Fermi surface. A smaller E tends to suppress T c through a larger hybridization, whose effect supersedes the effect of diamond-shaped (better-nested) Fermi surface. The mechanism of the suppression of d-wave superconductivity due to d z 2 orbital mixture is clarified from the viewpoint of the ingredients involved in the Eliashberg equation, that is, the Green's functions and the form of the pairing interaction described in the orbital representation. The conclusion remains qualitatively the same if we take a three-orbital model that incorporates the Cu 4s orbital explicitly, where the 4s orbital is shown to have an important effect of making the Fermi surface rounded. We have then identified the origin of the material and lattice-structure dependence of E, which is shown to be determined by the energy difference E d between the two Cu 3d orbitals (primarily governed by the apical oxygen height) and the energy difference E p between the in-plane and apical oxygens (primarily governed by the interlayer separation d).