Structure and spectroscopic properties of Oxygen divacancy in yttrium-stabilized zirconia

被引：18

作者：

Ramo, D. Munoz ^{[1
]}

Shluger, A. L. ^{[1
]}

机构：

[1] UCL, Dept Phys & Astron, Gower St, London WC1E 6BT, England

来源：

AB INITIO SIMULATION OF CRYSTALLINE SOLIDS: HISTORY AND PROSPECTS - CONTRIBUTIONS IN HONOR OF CESARE PISANI | 2008年 / 117卷

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1088/1742-6596/117/1/012022

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have studied the structure and spectroscopic properties of the oxygen divacancy defect in Yttrium-stabilized ZrO2 using periodic and embedded cluster methods and GGA and B3LYP density functionals. The results demonstrate that the defect spectroscopic properties depend on the particular arrangement of Y dopants near vacancies. The optical transition energies calculated for the negatively charged state of the divacancy at 2.8 eV and 3.3 eV are in agreement with experimental data. The second set of transitions between 1.9 eV and 2.7 eV corresponds to the electron transfer between vacancies. The calculated EPR g-tensor values are in agreement with other works. The results support the proposed attribution of the optical absorption peaking at 3.3 eV and related EPR spectra to Zr3+ ions in the YSZ matrix, however, they are not fully conclusive due to dependence on Y concentration.

引用

页数：8

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