Octahedral tilting induced ferroelectricity in the ASnO${_3}$/BSnO${_3}$ superlattice

TL;DR

This study predicts that octahedral tilting in ASnO3/BSnO3 superlattices induces hybrid improper ferroelectricity through coupling of tilting modes, with potential for novel ferroelectric materials.

Contribution

It demonstrates, via density-functional theory, that octahedral tilting modes in ASnO3/BSnO3 superlattices lead to hybrid improper ferroelectricity, revealing a new mechanism for ferroelectricity in these materials.

Findings

Octahedral tilting correlates with A-site cation size.

Superlattices exhibit hybrid improper ferroelectricity.

Ferroelectricity linked to tilting mode coupling and symmetry breaking.

Abstract

The effect of the octahedral tilting of ASnO3 (A = Ca, Sr, Ba) parent compound and bi-color ASnO3/BSnO3 superlattice (A, B = Ca, Sr, Ba) was predicted from density-functional theory. In the ASnO3 parent compound, the structural phase transition as a function of the A-site cation size was correlated with the magnitude of the two octahedral tilting modes (a-a-c0 tilting and a0a0c+ tilting). The magnitude of the octahedral tilting modes in the superlattices was analyzed quantitatively and found to be associated with that of the constituent parent materials. The ASnO3/BSnO3 superlattices showed hybrid improper ferroelectricity resulting from the coupling of two octahedral tilting modes (a-a-c0 tilting and a0a0c+ tilting), which are also responsible for the structural phase transition from a tetragonal to orthorhombic phase. The ferroelectricity due to A-site mirror symmetry breaking is a secondary order parameter for an orthorhombic phase transition in the bi-color superlattice and is related to the {\Gamma}5- symmetry mode. The coupling between the tilting modes and ferroelectric mode in the bi-color superlattice of ASnO3/BSnO3 was analyzed by group theory and symmetry mode analysis.