Electronic band properties ofPb2Sr2YCu3O8

Abstract

The linear augmented-plane-wave method has been applied to calculate the electronic band structure of tetragonal ${\mathrm{Pb}}_2$ ${\mathrm{Sr}}_2$ ${\mathrm{YCu}}_3$ ${\mathrm{O}}_8$, a parent compound of the recently discovered family of high-$T_c$ superconducting cuprates with formula ${\mathrm{Pb}}_2$ ${\mathrm{Sr}}_2$ ${\mathrm{ACu}}_3$ ${\mathrm{O}}_8$ (A=lanthanide element plus Sr or Ca). The results feature a pair of half-filled planar Cu(d)-O(p) bands which are similar to those of the earlier cuprates. The remaining constituents are electronically inactive, suggesting that Sr-Ca doping is the principal mechanism for introducing additional carriers (holes) into the conducting Cu-O planes.