Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation

Details Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation

2010-10-29

arxiv.org/abs/1010.6147v1

Physics

Condensed Matter

Materials Science

Scientific paper

The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown that the phase transition is due to the condensation of one of the transverse correlations. Calculation of the phonon properties for both the cubic and tetragonal phase shows a saturation of the soft mode frequency near 60 cm-1 near Tp and advocates its order-disorder nature. Our first-principles calculation leads directly to a two modes feature of the dielectric function above Tp [Phys. Rev. B 28, 6097 (1983)], which well explains the long time controversies between experiments and theories.

Affiliated with

Also associated with

No associations

Rating

Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Dynamic microscopic structures and dielectric response in the cubic-to-tetragonal phase transition for BaTiO3 studied by first-principles molecular dynamics simulation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-615246