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

TL;DR

This paper uses first principles calculations to analyze CuTeO$_4$'s electronic structure, revealing similarities to cuprates, including quasi two-dimensionality and antiferromagnetic insulating behavior, with potential for hole doping to induce superconductivity.

Contribution

It provides the first detailed electronic structure analysis of CuTeO$_4$ and links its properties to those of high-temperature cuprate superconductors.

Findings

CuTeO$_4$ has a quasi two-dimensional electronic structure.

It exhibits an antiferromagnetic insulating ground state.

Hole doping via Sb substitution could induce superconductivity.

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.