Electronic structure of CuTeO${}_4$ and its relationship to cuprates

Abstract

Based on first principles calculations, the electronic structure of CuTeO${}_4$ is discussed in the context of superconducting cuprates. Despite some significant crystallographic differences, we find that CuTeO${}_4$ is similar to these cuprates, exhibiting a quasi two dimensional electronic structure that involves hybridized Cu-$d$ and O-$p$ states in the vicinity of the Fermi level, along with an antiferromagnetic insulating ground state. Hole doping this material by substituting Te${}^{6+}$ with Sb${}^{5+}$ would be of significant interest.