Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
arXiv:cond-mat/0610092 · doi:10.1103/PhysRevLett.97.157601
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
Cited by in corpus (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
- Effects of Vacancies on Properties of Relaxor Ferroelectrics: a First-Principles Study
- Partial decoupling between strain and polarization in mono-oriented Pb(Zr0.2Ti0.8)O3 thin film