Electronic band properties of Ba2Tl2CuO6

Abstract
The electronic structure of body-centered tetragonal Ba2 Tl2 CuO6, the simplest member of a new family of high-Tc superconducting cuprates, has been calculated with the use of the linear augmented-plane-wave method. The overall results exhibit features that are similar to those of the earlier cuprate superconductors. A unique feature is a pair of slightly filled antibonding Tl(6s)-O(2p) subbands that decrease the effective valence of the oxygen atoms in the Ba and Tl planes.