Analysis of radiation-induced hole localisation in titanates

被引：18

作者：

Stashans, A ^{[1
]}

Pinto, H ^{[1
]}

机构：

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

来源：

RADIATION MEASUREMENTS | 2001年 / 33卷 / 05期

关键词：

hole self-trapping; BaTiO3; SrTiO3;

D O I：

10.1016/S1350-4487(01)00057-9

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：

Hole self-trapping in technologically important BaTiO3 and SrTiO3 crystals is studied using a quantum-chemical method developed for periodic systems, e.g., crystals. The computations are carried out in the self-consistent-field manner using the embedded molecular cluster model. The possibility of spontaneous hole self-trapping is estimated by employing an analytical procedure based on the energetical favourability principle. Our results support the self-trapping of radiation-induced hole in BaTiO3 crystals while such an outcome is not predicted for SrTiO3 crystals. Computational results are discussed in the light of available experimental data on light-induced absorption spectra measurements in BaTiO3 crystals. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：553 / 555

页数：3

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