Ground state and properties of ferroelectric superlattices based on crystals of the perovskite family

被引：26

作者：

Lebedev, A. I. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Moscow 119991, Russia

来源：

PHYSICS OF THE SOLID STATE | 2010年 / 52卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

PBZRO3/PBTIO3 ARTIFICIAL SUPERLATTICES; EPITAXIAL BATIO3/SRTIO3 SUPERLATTICES; DIELECTRIC-PROPERTIES; PHASE-TRANSITIONS; THIN-FILMS; PBTIO3/SRTIO3; SUPERLATTICES; KNBO3/KTAO3; AB-INITIO; 1ST-PRINCIPLES; POLARIZATION;

D O I：

10.1134/S1063783410070218

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The crystal structure of the ground state of ten free-standing ferroelectric superlattices based on crystals with the perovskite structure (BaTiO3/SrTiO3, PbTiO3/SrTiO3, PbTiO3/PbZrO3, SrZrO3/SrTiO3, PbZrO3/BaZrO3, BaTiO3/BaZrO3, PbTiO3/BaTiO3, BaTiO3/CaTiO3, KNbO3/KTaO3, and KNbO3/NaNbO3) was calculated from first principles within the density functional theory taking into account criteria for stability of the structures with respect to acoustic and optical distortions. It was shown that the ground state in all the considered superlattices corresponds to the ferroelectric phase. It was found that the polarization vector has a tendency toward a tilt to the plane of the superlattice layers, which makes it possible to decrease the electrostatic and elastic energy in the superlattices consisting of materials with different ferroelectric properties. The importance of the inclusion of structural distortions due to unstable phonons at the Brillouin zone boundary, which, in a number of cases, lead to significant changes in ferroelectric and dielectric properties of the superlattices, was demonstrated.

引用

页码：1448 / 1462

页数：15

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