First-Principle Studies on Elastic Properties and Spontaneous Polarizations of PbTiO3

摘要: The elastic properties of the tetragonal phase PbTiO3 were investigated using full-potential linearized argumented plane wave (FLAPW) method. geometric optimization calculations performed against lattice deformations. It is shown that including sublattice relaxations can be well described by simple Hook's law. value spontaneous polarization Berry's approach based on optimized geometry fairly reproduced experimental value.