Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

Abstract

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use of this numerical technique (i) resolves controversies about the monoclinic ground-state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points, that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions.

10 pages, 2 figures

References in corpus (11)

• A monoclinic ferroelectric phase in the Pb(Zr1-xTix)O3 solid solution
• The virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
• A tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: the structure of PbZr(0.52)Ti(0.48)O3
• First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
• Polarization rotation via a monoclinic phase in the piezoelectric 92%PbZn1/3Nb2/3O3-8%PbTiO3
• Phase transitions in BaTiO${}_3$ from first principles
• Finite-temperature properties of PZT alloys from first principles
• Electromechanical behavior of BaTiO3 from first principles
• Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT
• A Raman Study of Morphotropic Phase Boundary in PbZr1-xTixO3 at low temperatures
• Low temperature superlattice in monoclinic PZT

Cited by in corpus (47)

• First-principles predictions of low-energy phases of multiferroic BiFeO3
• Finite-Temperature Properties of Ba(Zr,Ti)O${}_3$ Relaxors From First Principles
• Multiple soft-mode vibrations of lead zirconate
• First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
• A multiferroic on the brink: uncovering the nuances of strain-induced transitions in BiFeO${}_3$
• Ferroelectricity at ferroelectric domain walls
• Optically Isotropic and Monoclinic Ferroelectric Phases in PZT Single Crystals near Morphotropic Phase Boundary
• Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites
• Order-disorder transition in the prototypical antiferroelectric PbZrO${}_3$
• High-resolution synchrotron XRD study of Zr-rich compositions of Pb(Zr_xTi_1-x)O_3 (0.525\leq x \leq 0.60): evidence for the absence of the rhombohedral phase
• Ultrafast switching of the electric polarization and magnetic chirality in BiFeO3 by an electric field
• Insight into dielectric response of ferroelectric relaxors by statistical modeling
• Phase transitions and ferroelectrics: revival and the future in the field
• Low-temperature phase transformations of PZT in the morphotropic phase-boundary region
• Efficient systematic scheme to construct second-principles lattice-dynamical models
• Driving spin excitations by hydrostatic pressure in BiFeO3
• Energetics of oxygen-octahedra rotations in perovskite oxides from first principles
• Size effects in multiferroic BiFeO3 nanodots: A first-principles-based study
• Effects of coupling between octahedral tilting and polar modes on the phase diagram of PbZr1-xTixO3 (PZT)
• Octahedral tilting, monoclinic phase and the phase diagram of PZT
• Interplay of epitaxial strain and rotations in PbTiO${}_3$/PbZrO${}_3$ superlattices from first principles
• Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
• First-principles based Landau-Devonshire potential for BiFeO${}_3$
• Electrical phase diagram of bulk BiFeO${}_3$
• Partial decoupling between strain and polarization in mono-oriented Pb(Zr0.2Ti0.8)O3 thin film
• Giant direct magnetoelectric effect in strained multiferroic heterostructures
• Active learning of effective Hamiltonian for super-large-scale atomic structures
• Evidence for a tricritical point coinciding with the triple point in (Pb0.94Sr0.06)(ZrxTi1-x)O3 : A combined synchrotron x-ray diffraction, dielectric and Landau theory study
• Confirmation of the monoclinic Cc space group for the ground state phase of Pb(Zr0.525Ti0.475)O3 (PZT525): A Combined Synchrotron X-Ray and Neutron Powder Diffraction Study
• Terahertz dielectric response and coupled dynamics of ferroelectrics and multiferroics from effective Hamiltonian simulations
• Structural, dielectric, ferroelectric and tuning properties of Pb-free ferroelectric Ba0.9Sr0.1Ti1-xSnxO3
• On the magnetoelastic and magnetoelectric couplings across the antiferromagnetic transition in multiferroic BiFeO3
• Ground state of (Pb0.94Sr0.06)(Zr0.530Ti0.470)O3 in the morphotropic phase boundary region: Evidence for a monoclinic Cc space group
• Generation of low-symmetry perovskite structures for ab initio computation
• Domain Wall Acceleration by Ultrafast Field Application: An Ab Initio-Based Molecular Dynamics Study
• Novel magnetoelectric effects via penta-linear interactions
• Electrocaloric effects in multiferroics
• Origin of negative electrocaloric effect in Pnma-type antiferroelectric perovskites
• Antiferrodistortive Phase Transition in Pseudorhombohedral (Pb0.94Sr0.06)(Zr0.550Ti0.450)O3 : A Combined Synchrotron x-ray and Neutron Powder Diffraction Study
• Impact of domains on the orthorhombic-tetragonal transition of BaTiO${}_3$: an ab initio study
• Thermal stability of nano-scale ferroelectric domains by molecular dynamics modeling
• A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study
• Epitaxially strained SnTiO${}_3$ at finite temperatures
• Simulating the radiofrequency dielectric response of relaxor ferroelectrics: Combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo
• Free energies of ferroelectric crystals from a microscopic approach
• Space group symmetries of the phases of (Pb0.94Sr0.06)(ZrxTi1-x)O3 across the antiferrodistortive phase transition in the composition range 0.620<x<0.940
• Towards a deeper fundamental understanding of (Al,Sc)N ferroelectric nitrides