A first-principles study of the magnetic properties in boron-doped ZnO

First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Znl-xBxO （0 〈 x 〈 1） systems. The nearest oxy...

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Published inChinese physics B Vol. 21; no. 4; pp. 532 - 536
Main Author 徐晓光 杨海龄 吴勇 张德林 姜勇
Format Journal Article
LanguageEnglish
Published 01.04.2012
Subjects
Boron
Density functional theory
Ferromagnetism
Magnetic moment
Magnetic properties
Mathematical analysis
Origins
Vacancies
Zinc oxide
ZnO
密度泛函理论
硼原子
硼掺杂
磁特性
第一原理
第一性原理计算
铁磁性
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Summary:First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Znl-xBxO （0 〈 x 〈 1） systems. The nearest oxygen atoms coordinated with the B Zn vacancy pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B-Zn vacancy pair. This explains the difference between the theoretical and experimental magnetic moments.
Bibliography:diluted magnetic semiconductors, ZilO, doping
First-principles calculations based on density functional theory are performed to study the origin of ferromagnetism in boron-doped ZnO. It is found that boron atoms tend to reside at Zn sites. The induced Zn vacancy is a key factor for ferromagnetism in Znl-xBxO （0 〈 x 〈 1） systems. The nearest oxygen atoms coordinated with the B Zn vacancy pair show a few hole states in the 2p orbitals and induce magnetic moments. However, the configuration of two boron atoms inducing one Zn vacancy is nonmagnetic, with a lower formation energy than that of the B-Zn vacancy pair. This explains the difference between the theoretical and experimental magnetic moments.
11-5639/O4
Xu Xiao-Guang, Yang Hai-Llng, Wu Yong, Zhang De-Lin, and Jiang Yong（ State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China）
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/4/047504