Oxygen-vacancy defects on BaTiO3 (001) surface:: a quantum chemical study

被引：22

作者：

Duque, C ^{[1
]}

Stashans, A ^{[1
]}

机构：

[1] Corp Fis Fundamental & Aplicada, Ctr Invest Fis Mat Condensada, Quito, Ecuador

来源：

PHYSICA B-CONDENSED MATTER | 2003年 / 336卷 / 3-4期

关键词：

oxygen-vacancy defects; BaTiO3 (001) surface; quantum-chemical study;

D O I：

10.1016/S0921-4526(03)00063-2

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A quantum-chemical study of technologically important BaTiO3 crystal and oxygen-vacancy defects on its (001) surface is reported in the present work. The computations are made using a quantum-chemical method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation is obtained for a pure BaTiO3 by means of the periodic large unit cell (LUC) model and using an automated geometry optimisation procedure. The same technique is employed to study the electronic and structural properties of the material due to the presence of an 0 vacancy and F centre (two electrons trapped in an oxygen vacancy). The computations are carried out for both cubic and tetragonal lattices. (C) 2003 Published by Elsevier Science B.V.

引用

页码：227 / 235

页数：9

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