First-principles study on the tendency to ferroelectricity of CaTiO3

The electronic structure of incipient ferroelectric CaTiO3 is presented. Th e full potential linearized augmented plane wave method is used and exchang e-correlation effects are treated by the generalized gradient approximation . In order to understand the incipient ferroelectricity of CaTiO3, the tota l energy, the density of states, the electric field gradient (EFG) and the band structure were calculated. From the total energy analysis, we conclude that CaTiO3 has a tendency to ferroelectricity. This is consistent with th e analysis of the EFG. Like other perovskite ABO(3) ferroelectrics, there i s a hybridization between Ti 3d and O 2p, which is responsible for the tend ency to ferroelectricity. (C) 2001 Published by Elsevier Science Ltd.