Ab initio simulation of the influence of zirconium impurity ions on the atomic and electronic structure of BaTiO3

Abstract

The influence of zirconium impurity ions on the atomic and electronic structure of cubic barium titanate is studied theoretically by the electronic density functional theory and pseudopotential theory. It is shown that Zr ions induce local distortions in the BaTiO3 lattice, although neither zirconium nor titanium ions shift from their ideal positions, so that the structure of BaTi1 − xZrxO3 compounds remains cubic. The introduction of zirconium in an amount of 37.5 at % broadens the energy gap by 0.18 eV.