A Phenomenological Thermodynamic Potential for CaTiO3 Single Crystal

Abstract

The antiferrodistortive (AFD) structural transitions of calcium titanate (CaTiO3) at ambient pressure have been extensively studied during the last few years. It is found none of the AFD polymorphs is polar or ferroelectric. However, it was recently shown theoretically and later experimentally confirmed that a ferroelectric transition in CaTiO3 can be induced by tensile strains. The ferroelectric instability is believed to be strongly coupled to the AFD soft modes. In this article, we present a complete thermodynamic potential for describing the coupling between the AFD and ferroelectric phase transitions. We analyzed the dependence of transition temperatures on stress and strain condition. Based on this potential, a (001) CaTiO3 thin film diagram was constructed. The results show good agreement with available experimental observations. The strong suppression of ferroelectric transition by the AFD transition is discussed.

References in corpus (3)

• Octahedral rotation-induced ferroelectricity in cation ordered perovskites
• Engineering multiferroism in CaMnO${}_3$
• Intrinsic activation energy for twin wall motion

Cited by in corpus (10)

• Conductivity of twin walls - surface junctions in ferroelastics: interplay of deformation potential, octahedral rotations, improper ferroelectricity and flexoelectric coupling
• Energetics of oxygen-octahedra rotations in perovskite oxides from first principles
• Rotomagnetic coupling in fine grained multiferroic BiFeO3: Theory and experiment
• Mapping gradient-driven morphological phase transition at the conductive domain walls of strained multiferroic films
• Low-symmetry monoclinic phase stabilized by oxygen octahedra rotations in thin strained EuxSr1-xTiO3 films
• Polymorphism in Bi-based perovskite oxides: a first-principles study
• Theoretical description of anomalous properties of novel room temperature multiferroics Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3
• Melting of Spatially Modulated Phases in La-doped BiFeO3 at Surfaces and Surface-Domain Wall Junctions
• Finite-temperature properties and the hidden ferroelectric $R3c$ phase of bulk CaTiO${}_3$ from second principles
• Intrinsic structural instabilities of domain walls driven by gradient couplings: meandering anferrodistortive-ferroelectric domain walls in BiFeO3