First-principles band structure and FLEX approach to the pressure effect on Tc of the cuprate superconductors

Abstract

High-temperature cuprate superconductors have been known to exhibit significant pressure effects. In order to fathom the origin of why and how Tc is affected by pressure, we have recently studied the pressure effects on Tc adopting a model that contains two copper d-orbitals derived from first-principles band calculations, where the dz2 orbital is considered on top of the usually considered d x2-y2 orbital. In that paper, we have identified two origins for the Tc enhancement under hydrostatic pressure: (i) while at ambient pressure the smaller the hybridization of other orbital components the higher the Tc, an application of pressure acts to reduce the multiorbital mixing on the Fermi surface, which we call the orbital distillation effect, and (ii) the increase of the band width with pressure also contributes to the enhancement. In the present paper, we further elaborate the two points. As for point (i), while the reduction of the apical oxygen height under pressure tends to increase the dz2 mixture, hence to lower Tc, here we show that this effect is strongly reduced in bi-layer materials due to the pyramidal coordination of oxygen atoms. As for point (ii), we show that the enhancement of Tc due to the increase in the band width is caused by the effect that the many-body renormalization arising from the self-energy is reduced.