Shell model and embedded cluster calculations of hole bipolarons in BaTiO3

被引：2

作者：

Donnerberg, H

Birkholz, A

机构：

[1] University of Osnabrück, FB Physik

来源：

RADIATION EFFECTS AND DEFECTS IN SOLIDS | 1995年 / 134卷 / 1-4期

关键词：

hole bipolarons; BaTiO3; shell model; embedded cluster calculations;

D O I：

10.1080/10420159508227206

中图分类号：

TL [原子能技术]; O571 [原子核物理学];

学科分类号：

0827 ; 082701 ;

摘要：

Classical shell-model- as well as embedded-cluster-type calculations are employed in order to supply theoretical arguments in favour of hole bipolarons in BaTiO3. In particular the embedded cluster modelling studies, which explicitly include the local electronic defect structure, suggest the importance of lattice relaxation and electron correlation terms in order to stabilize diamagnetic O-2(2-) molecules (bipolarons) in the material. Our simulations show that hole bipolarons are predominantly bound at Ti-site acceptor defects.

引用

页码：165 / 169

页数：5

共 9 条

[1]

CATLOW CRA, 1982, LECTURE NOTES PHYSIC, V166

[2] THEORY OF THE DIELECTRIC CONSTANTS OF ALKALI HALIDE CRYSTALS [J].