Microscopic origin of lattice instability in ferroelectric PbTiO3

被引：0

作者：

Choi, Minseok ^{[1
]}

Kim, Dong Hyun ^{[1
]}

Park, Chul-Hong ^{[1
]}

机构：

[1] Pusan Natl Univ, Dept Phys, Res Ctr Dielect & Adv Matter Phys, Pusan 609735, South Korea

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2006年 / 49卷

关键词：

perovskite oxides; ferroelectricity; pseudo-Jahn-Teller effect;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigated the electronic structure of ferroelectric perovskite PbTiO3 and its ferroelectric lattice instability through first-principles pseudopotential total-energy calculations. The ferroelectric instability in PbTiO3 is discussed with respect to the pseudo Jahn-Teller effect caused by the hybridization between Ti 3d and O 2p orbitals. The hybridization at the zone center contributes most significantly to the stabilization of ferroelectric atomic displacement.

引用

页码：S481 / S484

页数：4

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