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Phonon Dispersion: PbTiO3

Name Structure and Brillouin Zone Phonon-Bands Dispersion Description
Pm3m
(Cubic)
Pm-3m 

Brillouin Zone

PbTiO3.cp-relaxed.Ek
  1. PbTiO3 in cubic symmetry has several instabilities
  2. Ferroelectric (FE) instability at Γ (0,0,0) reciprocal point
  3. AntiFerroDistortive (AFD) instabilities at
    M (0.5,0.5,0) and R (0.5,0.5,0.5) reciprocal points
  4. Freezing in the eigenvector at Γ (0,0,0) reciprocal
    point reduces the symmetry to P4mm
P4/mmm
(Tetragonal)
Brillouin Zone PbTiO3.tp-relaxed.Ek
P4/mmm
(Tetragonal)
(ε=0.7%)
Brillouin Zone PbTiO3.tp-relaxed-STO-t.Ek
P4mm
(Tetragonal)
P4mm 

Brillouin Zone

PbTiO3.tf-relaxed.Ek
  1. PbTiO3 in tetragonal symmetry does not exhibit
    any instabilities
  2. The structure is stable at 0ºK
  3. Obtained by freezing in the Γ point eigenvectors
    of cubic (Pm3m) phase