An enhancement mechanism of two-particle exchange interactions in single- and multi-layer cuprate superconductors

To explore material dependence of layered cuprate superconductors, we examine effective two-particle interactions for Hg1201 and Tl1201, where Tl1201 having a nearly half value of Tc of Hg1201 even at the optimal oxygen concentration. Although the 3dx_2-y_2 band, the Fermi surface, and its Wannier-orbitals are similar for these superconductors, there is an apparent difference in the unoccupied levels above EF. Based on a multi-reference density-functional-theory formulation, effective two-particle exchange interactions are estimated to derive enhancement in intra-layer exchange interactions for HgBa2CuO4, while it is weakened in TlBaLaCuO5 and furthermore it is weak in TlBa2CuO5. The characteristic difference in the band structure is correlated with oxygen contents in the buffer layer. We also comment on the similar feature in triple-layered compounds. Our spin-fluctuation enhancement mechanism in an electron-correlation regime is consistent with the experimental fact.