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

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

2006-10-04

arxiv.org/abs/cond-mat/0610092v1

Physics

Condensed Matter

Materials Science

10 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.97.157601

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.

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