2006/10/04 by Igor A. Kornev, Igor Kornev, L. Bellaïche +7 · 2 citations
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Boundary (topology) #Condensed matter physics #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Materials science #Mathematical analysis #Mathematics #Monoclinic crystal system #Multiferroics and related materials #Phase (matter) #Phase boundary #Phase diagram #Physics #Quantum mechanics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.97.157601
10 pages, 2 figures
arxiv created 2006/10/04 · openalex publication_date 2006/10/13 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.