Bond-valence model of ferroelectric PbTiO3

被引：3

作者：

Shin, Young-Han ^{[1
]}

Lee, Byeong-Joo ^{[1
]}

Rappe, Andrew M. ^{[2
]}

机构：

[1] Pohang Univ Sci & Technol, Dept Mat Sci & Engn, Pohang 790784, South Korea

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

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2008年 / 52卷 / 04期

关键词：

ferro electric; density functional theory; bond-valence model;

D O I：

10.3938/jkps.52.1206

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A classical potential parameterized for the reproduction of density functional calculations is used to describe the behavior of complex ferroelectric PbTiO3. A scoring function is defined in terms of the energy differences and the forces of the reference structures that are generated from ab-initio molecular dynamics simulations with various strained lattice vectors. The elastic properties of ferroelectric PbTiO3, as well as the phase transition temperature, have been improved by the addition of the strained reference structures.

引用

页码：1206 / 1210

页数：5

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