Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian

被引：99

作者：

Nishimatsu, Takeshi ^{[1
,2
]}

Waghmare, Umesh V. ^{[3
]}

Kawazoe, Yoshiyuki ^{[2
]}

Vanderbilt, David ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08544 USA

[2] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[3] Indian Inst Sci, Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 10期

基金：

日本学术振兴会;

关键词：

D O I：

10.1103/PhysRevB.78.104104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A newly developed fast molecular dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular dynamics simulations based on a first-principles effective Hamiltonian clarify that dead layers (or passive layers) between ferroelectrics and electrodes markedly affect the properties of capacitors, and predict that the system is unable to hop between a uniformly polarized ferroelectric structure and a striped ferroelectric domain structure at low temperatures. Simulations of hysteresis loops of thin-film capacitors are also performed, and their dependence on film thickness, epitaxial constraints, and electrodes are discussed.

引用

页数：11

共 40 条

[1] The Nose-Poincare method for constant temperature molecular dynamics [J].