Short-circuit boundary conditions in ferroelectric PbTiO3 thin films:: Density-functional theory calculations

被引：35

作者：

Kolpak, Alexie M. ^{[1
]}

Sai, Na ^{[1
]}

Rappe, Andrew M. ^{[1
]}

机构：

[1] Univ Penn, Dept Chem, Makineni Theoret Labs, Philadelphia, PA 19104 USA

来源：

PHYSICAL REVIEW B | 2006年 / 74卷 / 05期

关键词：

D O I：

10.1103/PhysRevB.74.054112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We examine the application of short-circuit electrical boundary conditions in density-functional theory calculations of ferroelectric thin films. Modeling PbTiO3 films with Pt electrodes, we demonstrate that under periodic boundary conditions of supercells, short-circuit conditions for the electrodes are equivalently satisfied in two repeated slab geometries: a PbTiO3/metal superlattice geometry and a periodic metal/PbTiO3/metal/vacuum geometry, where the metal is Pt or SrRuO3. We discuss the benefits of each geometry in the study of ferroelectricity in thin films.

引用

页数：5

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