Atomic-level simulation of ferroelectricity in BaTiO3 ultrathin films

被引：0

作者：

Tinte, S ^{[1
]}

Stachiotti, MG ^{[1
]}

机构：

[1] Univ Nacl Rosario, Inst Fis Rosario, RA-2000 Rosario, Argentina

来源：

INTEGRATED FERROELECTRICS | 2001年 / 38卷 / 1-4期

关键词：

thin films; domain structure; atomistic modeling;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The question of how the ferroelectric phase transitions of bulk BaTiO3 axe modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates.

引用

页码：735 / 744

页数：10

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