Published October 13, 2006 | Version v1
Journal article Metadata-only

Phase Diagram of Pb(Zr,Ti)O3 Solid Solutions from First Principles

Creators

  • 1. Physics Department, University of Arkansas, Fayetteville, Arkansas 72701 (United States)
  • 2. Laboratoire Structures, Proprietes et Modelisation des Solides, Ecole Centrale Paris, CNRS-UMR8580, Grande Voie des Vignes, 92295 Cha circumflex tenay-Malabry Cedex (France)
  • 3. Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156 38042, Grenoble Cedex (France)

Description

A first-principles-derived scheme that incorporates ferroelectric and antiferrodistortive degrees of freedom is developed to study finite-temperature properties of Pb(Zr1-xTix)O3 solid solution 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

Additional details

Identifiers

DOI
10.1103/PhysRevLett.97.157601;
arXiv
arXiv:cond-mat/0610092v1;

Publishing Information

Journal Title
Physical Review Letters
Journal Volume
97
Journal Issue
15
Journal Page Range
p. 157601-157601.4
ISSN
0031-9007
CODEN
PRLTAO

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
38023921
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
ANTIFERROELECTRIC MATERIALS; DEGREES OF FREEDOM; FERROELECTRIC MATERIALS; GROUND STATES; LEAD COMPOUNDS; MONOCLINIC LATTICES; NEUTRON DIFFRACTION; OZONE; PHASE DIAGRAMS; SOLID SOLUTIONS; TITANIUM OXIDES; ZIRCONIUM OXIDES
Descriptors DEC
CHALCOGENIDES; COHERENT SCATTERING; CRYSTAL LATTICES; CRYSTAL STRUCTURE; DIAGRAMS; DIELECTRIC MATERIALS; DIFFRACTION; DISPERSIONS; ENERGY LEVELS; HOMOGENEOUS MIXTURES; INFORMATION; MATERIALS; MIXTURES; OXIDES; OXYGEN COMPOUNDS; SCATTERING; SOLUTIONS; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; ZIRCONIUM COMPOUNDS

Optional Information

Notes
(c) 2006 The American Physical Society