Effect of stoichiometry on the atomic and electronic structure of BaTiO3 nanoparticles: a first-principles study

We have used density functional theory calculations to investigate the atomic and electronic structure of barium titanate (BaTiO₃) nanoparticles. We studied the local atomic structure of different-sized stoichiometric and nonstoichiometric nanoparticle models in detail. Our results showed that all the stoichiometric BaTiO₃ clusters exhibit dielectric properties and form rhombohedral and monoclinic structures. However, oxygen deficient nonstoichiometric clusters show metallic behaviour and form cubic and tetragonal structures.