First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics
The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 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 BaTiO3 ceramics.
Wei Pan and Jianghong Gong
X. Y. Deng et al., "First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics", Key Engineering Materials, Vols. 336-338, pp. 2510-2512, 2007