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A first-principles study of the magnetic properties in boron-doped ZnO
  • ISSN号：1674-1056
  • 期刊名称：《中国物理B：英文版》
  • 时间：0
  • 分类：O641.121[理学—物理化学;理学—化学] TN304.21[电子电信—物理电子学]
  • 作者机构：[1]State Key Laboratory for Advanced Metals and Materials, School of Materials Science and Engineering,University of Science and Technology Beijing, Beijing 100083, China
  • 相关基金：Project supported by tile National Natural Science Foundation of China （Grant Nos. 50831002, 50971025, 51071022, and 11174031）, Beijing Nova Program, China （Grant No. 2011031）, Beijing Natural Science Foundation, China （Grant No. 2102032）, and the National Basic Research Program of China （Grant No. 2012CB932702）.
作者： 徐晓光[1], 杨海龄[1], 吴勇[1], 张德林[1], 姜勇[1]
关键词： ZnO, 硼掺杂, 第一原理, 磁特性, 第一性原理计算, 密度泛函理论, 铁磁性, 硼原子, diluted magnetic semiconductors, ZilO, doping
中文摘要：

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 Zn1-xBxO (0

英文摘要：

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.

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期刊信息
  • 《中国物理B：英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京 中关村 中国科学院物理研究所内
  • 邮编：100080
  • 邮箱：
  • 电话：010-82649026 82649519
  • 国际标准刊号：ISSN：1674-1056
  • 国内统一刊号：ISSN：11-5639/O4
  • 邮发代号:
  • 获奖情况:
  • 国内外数据库收录:
  • 被引量:406