Kornev Igor, Fu Huaxiang, Bellaiche L
Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.
Phys Rev Lett. 2004 Nov 5;93(19):196104. doi: 10.1103/PhysRevLett.93.196104.
A first-principles-derived approach is developed to study the effects of depolarizing electric fields on the properties of Pb(Zr,Ti)O3 ultrathin films for different mechanical boundary conditions. A rich variety of ferroelectric phases and polarization patterns is found, depending on the interplay between strain and the amount of screening of surface charges. Examples include triclinic phases, monoclinic states with in-plane and/or out-of-plane components of the polarization, homogeneous and inhomogeneous tetragonal states, as well as peculiar laminar nanodomains.
一种基于第一性原理的方法被开发出来,用于研究不同机械边界条件下,去极化电场对Pb(Zr,Ti)O3超薄膜性质的影响。根据应变与表面电荷屏蔽量之间的相互作用,发现了丰富多样的铁电相和极化模式。例子包括三斜相、具有面内和/或面外极化分量的单斜态、均匀和非均匀四方态,以及特殊的层状纳米畴。