Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT

Abstract

The competitions between ferroelectric and rotational instabilities in rhombohedral PZT near x = 0.5 are investigated using first principles density functional supercell calculations. As expected, we find a strong ferroelectric instability. However, we also find a substantial R-point rotational instability, close to but not as deep as the ferroelectric one. This is similar to the situation in pure PbZrO_3. These two instabilities are both strongly pressure dependent, but in opposite directions so that lattice compression of less than 1% is sufficient to change their ordering. Because of this, local stress fields due to B-site cation disorder may lead to coexistence of both types of instability are likely present in the alloy near the morphotropic phase boundary.

Cited by in corpus (26)

• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations
• Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
• First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys
• Local Structure and Macroscopic Properties in PMN-PT and PZN-PT solid solutions
• Superconductivity and Electronic Structure of Perovskite MgCNi3
• Ab Initio Phonon Dispersions for PbTe
• Ideal barriers to polarization reversal and domain-wall motion in strained ferroelectric thin films
• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
• Low temperature superlattice in monoclinic PZT
• High pressure phases in highly piezoelectric Pb(Zr0.52Ti0.48)O3
• Low-temperature phase transformations of PZT in the morphotropic phase-boundary region
• Surface reconstruction and ferroelectricity in PbTiO${}_3$ thin films
• Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
• Stability and electronic structure of the complex K${}_2$PtCl${}_6$ structure-type hydrides
• Low-temperature phases in Pb(Zr0.52Ti0.48)O3: A neutron powder diffraction study
• Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
• Polar and non-polar atomic motions in the relaxor ferroelectric PLZT from dielectric, anelastic and NMR relaxation
• Interplay of epitaxial strain and rotations in PbTiO${}_3$/PbZrO${}_3$ superlattices from first principles
• Thermal conductivity of perovskite KTaO3 and PbTiO3 from first principles
• Effect of $A$-site size difference on polar behavior in $M$BiScNbO${}_6$,($M$$=$Na, K and Rb): Density functional calculations
• First Principles Theories of Piezoelectric Materials
• Ground state of (Pb0.94Sr0.06)(Zr0.530Ti0.470)O3 in the morphotropic phase boundary region: Evidence for a monoclinic Cc space group
• Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations
• Antiferrodistortive Phase Transition in Pseudorhombohedral (Pb0.94Sr0.06)(Zr0.550Ti0.450)O3 : A Combined Synchrotron x-ray and Neutron Powder Diffraction Study
• Coexisting ferroelectric and antiferroelectric phases in dipole ordered substances. Material properties and possible applications