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原子轨道强耦合方法研究He^2＋-H^-碰撞的电荷转移过程
  • ISSN号：1001-246X
  • 期刊名称：《计算物理》
  • 时间：0
  • 分类：O641.121[理学—物理化学;理学—化学] TG132[金属学及工艺—合金;一般工业技术—材料科学与工程;金属学及工艺—金属学]
  • 作者机构：[1]Department of Physics, Tsinghua University, Beijing 100084, China, [2]The Key Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China, [3]State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China
  • 相关基金：Project supported by the Science Foundation of the Ministry of Science and Technology of China （Grant Nos. 2011CB606405 and 2011CB921901）, the National Natural Science Foundation of China （Grant No. 10734140）, and the Science Foundation of the State Key Laboratory for Advanced Metals and Materials （Grant No. 2008ZD-04）.
作者： 闫世杰[1], 刘玲[2], 王建国[2]
关键词： FE-GA合金, 镓掺杂, 集群, 密度泛函理论, 磁致伸缩材料, 铁, 原子簇, 金团簇, iron gallium alloy clusters, density functional theory, stability, magnetic properties
中文摘要：

The structural and magnetic properties of Fen-m Gam （n=3 ～ 6,m=0 ～ 2;n=13,m=0 ～ 3） alloy clusters have been studied using density functional theory.The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites.The Ga-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters,along with a decrease of the local magnetic moments of Fe atoms around Ga dopants.These findings provide a microscopic insight into Fe-Ga alloys which are well-known magnetostriction materials.

英文摘要：

The structural and magnetic properties of Fen-mCam （n = 3 - 6, m = 0 - 2; n = 13, m = 0 - 3） alloy clusters have been studied using density functional theory. The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites. The Ca-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters, along with a decrease of the local magnetic moments of Fe atoms around Ca dopants. These findings provide a microscopic insight into Fe-Ga alloys which are well：known magnetostriction materials.

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期刊信息
  • 《计算物理》
  • 中国科技核心期刊
  • 主管单位:中国科学技术协会
  • 主办单位:中国核学会
  • 主编：朱少平
  • 地址：北京海淀区丰豪东路2号北京应用物理与计算数学研究所
  • 邮编：100094
  • 邮箱：jswl@iapcm.ac.cn
  • 电话：010-59872547 59872545 59872547
  • 国际标准刊号：ISSN：1001-246X
  • 国内统一刊号：ISSN：11-2011/O4
  • 邮发代号:2-477
  • 获奖情况:
  • 1992年获“全优期刊”奖,《CAJ-CD规范》执行优秀奖
  • 国内外数据库收录:
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  • 被引量:4426