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作者:

Li, Dan (Li, Dan.) | Gu, Yousong (Gu, Yousong.) | Nie, Zuoren (Nie, Zuoren.) (学者:聂祚仁) | Wang, Bo (Wang, Bo.) (学者:王波) | Yan, Hui (Yan, Hui.)

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摘要:

Pseudo-potential and plane wave basis-set under the framework of density functional theory have been employed to study the electronic and magnetic properties of Fe16N2, and to have an insight look on the subject of giant magnetic moments reported in Fe16N2. After geometrical optimization, band structures and densities of states have been evaluated together with the atom resolved band populations and magnetic moments. In this paper, we report a theoretical effort to look into the various aspects of the magnetic properties of Fe16N2, including volume effect and distortion effect.

关键词:

ab initio calculations Fe16N2 magnetic properties

作者机构:

  • [ 1 ] Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100022, Peoples R China
  • [ 2 ] Univ Sci & Technol Beijing, Dept Mat Phys Chem, Beijing 100083, Peoples R China

通讯作者信息:

  • [Li, Dan]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100022, Peoples R China

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来源 :

JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

ISSN: 1005-0302

年份: 2006

期: 6

卷: 22

页码: 833-838

1 0 . 9 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

JCR分区:3

被引次数:

WoS核心集被引频次: 9

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