University of Connecticut University of UC Title Fallback Connecticut

Polymorph Stability: Radial Distribution Function of SnTiO3 Polymorphs

  • A Radial Distribution Function (RDF) is a measure of the probability of finding a particle at a distance of r away from a given reference particle.
  • RDF is calculated for bond lengths of Ti-O, Sn-O, O-O and Sn-Ti for three polymorphs of SnTiO3.
  • Observation: The energies of R3c and Cm phases of SnTiO3 are approximately equal (See Energy vs Strain plot)
  • Reason: The ionic arrangement of R3c and Cm phases of SnTiO3 are very similar to each other.
Energetic Ordering Structure Radial Distribution Function (RDF)
 SnTiO3_Polymorphs R3c 

 

 

 

 

 

Cm

R3c-Cc RDF-SnTO