Oxygen Vacancy Formation and Migration in CexTh1-xO2 Solid Solution

被引：46

作者：

Xiao, H. Y. ^{[1
]}

Weber, W. J. ^{[1
,2
]}

机构：

[1] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

[2] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 20期

关键词：

DENSITY-FUNCTIONAL CALCULATION; GROUND-STATE PROPERTIES; ELECTRONIC-STRUCTURE; CEO2; SURFACES; BULK MODULUS; THO2; DIFFUSION; PRESSURE; OXIDE; 1ST-PRINCIPLES;

D O I：

10.1021/jp202016s

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：

A local-density approximation with the Hubbard U correction (LDA+U) method has been employed to investigate oxygen vacancy formation and migration in CexTh1-xO2. The addition of CeO2 into ThO2 significantly decreases the oxygen vacancy formation and migration energies. ThO2 containing 50% CeO2 exhibits the lowest calculated formation energy, 3.7 eV, and the lowest calculated migration energy, 0.2 eV, occurs for a CeO2 content of 75%, suggesting that introducing CeO2 into ThO2 promotes the formation of mobile oxygen vacancies. If the ceria content is less than about 35%, the reduced CexTh1-xO2 becomes antiferromagnetic (AFM), whereas the ferromagnetic (FM) state dominates for x values above about 35%, which may allow the tailoring of magnetic properties by varying the CeO2 content.

引用

页码：6524 / 6533

页数：10

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