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碳掺杂BaTiO3的电子结构和磁性研究
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O613.71[理学—无机化学;理学—化学]
  • 作者机构：[1]湖北民族学院理学院,恩施445000, [2]西北工业大学凝聚态结构与性质陕西省重点实验室,西安710129
  • 相关基金：国家自然科学基金（批准号：61078057,51172183）、湖北民族学院博士人才基金、湖北民族学院博士科研启动基金资助的课题.
作者： 谭兴毅[1], 陈长乐[2], 金克新[2], 高雁军[1]
关键词： 第一性原理, 电子结构, 磁学性质, first-principles calculation, electronic structure, magnetic properties
中文摘要：

基于密度泛函理论，从头计算了C间隙和替位氧掺杂立方结构BaTiO3的电子结构和磁学性质．结果表明C掺杂BaTiO3在自旋极化状态下的总能量比自旋非极化状态下的总能量小，说明C掺杂BaTiO3的基态具有铁磁性．从态密度和自旋电子密度分布可知，C位于BaTiO3间隙的磁性机理和过渡金属掺杂半导体产生磁性的机理类似：C替位掺杂BaTiO3体系磁性源于未配对的C2p电子．

英文摘要：

Based on density functional theory calculations, the electronic structure and magnetic properties of C-doped BaTiO3 are inves- tigated. It is found that the BaTiOa doped by a nonmagnetic 2p light element （C） is ferromagnetic. The local magnetic moment is mainly localized on doped C atoms for Csub, while ferromagnetism in Cins comes from precipitation of magnetic ions Ti3＋. Our re- sults indicate that the proposed C-doped BaTiO3 is a potential candidate for dilute magnetic semiconductor material and multiferroics material.

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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876