First Principle Study on Electronic Structure of Nanocrystalline BaTiO_3 Ceramics

摘要

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO_3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO_3 ceramics. The results show that the atoms distribution of nanograin BaTiO_3 ceramics is different from those of coarse BaTiO_3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO_3 ceramics.