Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

被引：1

作者：

Cong, BT

Huy, PNA

Schelling, PK

Halley, JW

机构：

[1] Hanoi Univ Sci, Fac Phys, Hanoi, Vietnam

[2] Argonne Natl Lab, Argonne, IL 60439 USA

[3] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA

来源：

BULLETIN OF MATERIALS SCIENCE | 2003年 / 26卷 / 01期

基金：

美国国家科学基金会;

关键词：

tight binding; perovskite; BaTiO3;

D O I：

10.1007/BF02712805

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present results of numerical computation on some characteristics of BaTiO3 Such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and 0 2p states. The results are compared with those of other more sophisticated methods.

引用

页码：155 / 158

页数：4