Theoretical analysis of surface effect of crystal and its application to BaTiO₃ fine particle

Abstract

The internal structure of a fine particle of barium titanate is studied by the variational principle method on the basis of the self-consistent anharmonic theory. An anharmonic oscillator is used as a trial Hamiltonian, and Morse potential is assumed as the interatomic potential in the particle. It is concluded that the structure of the vertical section of a ferroelectric particle has a gradient distribution from the ferro phase at the center to the para phase at the surface.