Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
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DOI：
10.1103/physrevlett.97.157601
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发表时间：
2006-10-13
影响因子：
8.6
通讯作者：
Suard, E.
中科院分区：
文献类型：
--
作者：
Kornev, Igor A.;Bellaiche, L.;Suard, E.
提出了一种结合铁电和反铁扭曲自由度的第一性原理导出格式，用于研究Pb(Zr1-xTix)O-3固溶体在其亲晶相边界附近的有限温度性质。这种数值技术的使用(i)解决了关于某些钛成分的单斜基态的争议，（ii）导致了一个被忽视的相的发现，（iii）产生了三个多相点，每个多相点与四个相相关。额外的中子衍射测量有力地支持了其中的一些预测。
A first-principles-derived scheme that incorporates ferroelectric and antiferrodistortive degrees of freedom is developed to study finite-temperature properties of Pb(Zr1-xTix)O-3 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.