First-principles study of the multi-mode anti-ferroelectric transition of PbZrO3

Abstract

We have studied ab initio the phase transition in PbZrO3, a perovskite oxide usually presented as the prototypic anti-ferroelectric material. Our work reveals the crucial role that anti-ferrodistortive modes -- involving concerted rotations of the oxygen octahedra in the structure -- play in the transformation, as they select the observed anti-ferroelectric phase, among competing structural variants, via a cooperative trilinear coupling.

arXiv comment5 pages with 3 figures embedded. More information at http://departments.icmab.es/leem/jorge

References in corpus (9)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3: a comparative first-principles study
• First-principles predictions of low-energy phases of multiferroic BiFeO3
• Multiple soft-mode vibrations of lead zirconate
• Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3 from first principles
• Insights into the Phase Diagram of Bismuth Ferrite from Quasi-Harmonic Free Energy Calculations
• Devonshire-Landau free energy of BaTiO3 from first principles

Cited by in corpus (18)

• Order-disorder transition in the prototypical antiferroelectric PbZrO${}_3$
• Flexoelectricity in antiferroelectric ceramics
• Archetypal soft-mode driven antipolar transition in francisite Cu3Bi(SeO3)2O2Cl
• Anharmonic stabilization of ferrielectricity in CuInP${}_2$Se${}_6$
• Lattice dynamics in the paraelectric phase of PbHfO${}_3$ studied by inelastic X-ray scattering
• Critical field anisotropy in the antiferroelectric switching of PbZrO3 films
• Prediction of new low-energy phases of BiFeO${}_3$ with large unit cell and complex tilts beyond Glazer notation
• Ferroelectric to incommensurate fluctuations crossover in PbHfO3-PbSnO3
• Origin of negative electrocaloric effect in Pnma-type antiferroelectric perovskites
• Revealing the Low Temperature Phase of FAPbI${}_3$ using A Machine-Learned Potential
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• Symmetry and polarity of antiphase boundaries in PbZrO${}_3$
• A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study
• Lattice-distortion couplings in antiferroelectric perovskite $\mathrm{AgNb}{\mathrm{O}}_3$ and comparison with $\mathrm{PbZr}{\mathrm{O}}_3$
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• Tunable electrocaloric effect in lead scandium tantalate through calcium doping
• On the possibility that PbZrO${}_3$ not be antiferroelectric
• Birefringence induced by antiferroelectric switching in transparent polycrystalline $PbZ{r}_{0.95}T{i}_{0.05}{O}_3$ film