University of Connecticut University of UC Title Fallback Connecticut

Polymorph Stability: Energy Comparison of SnTiO3 Polymorphs

SnTiO3_project_polymorphs

P4mm
(Tetragonal)
  • Ground phase for SnTiO3 structure
  • Ground phase for generic ferroelectric PbTiO3
  • Ions are polarized in (0,0,c) direction
Cm
(Monoclinic)
  • Monoclinic phase competing with tetragonal phase under epitaxial tensile strain
  • Ions are polarized in (a,a,c) direction
R3c
(Rhombohedral)
  • Hexagonal¬†phase¬†energetically similar to Monoclinic Cm phase
  • Ions are polarized in (a,a,a) direction
  • Refer to Radial Distribution Function analysis of SnTiO3 phases for more details
Pm-3m
(Cubic)
  • Cubic phase much higher in energy than polar phases
  • Symmetry (center of inversion) doesn’t support ionic distortions
R-3
(Rhomboh)
  • Rhombohedral phase much higher in energy than polar phases
  • Symmetry (center of inversion) doesn’t support ionic distortions