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 BaTiO$_3$ lattice, although neither zirconium nor titanium ions shift from their ideal positions, so that the structure of BaTi$_{1-x}$Zr$_x$O$_3$ compounds remains cubic. The introduction of zirconium in an amount of 37.5 at% broadens the energy gap by 0.18 eV.
Fulltext:
PDF file (638 kB)
