J. Mater. Sci. Technol. ›› 2006, Vol. 22 ›› Issue (06): 833-838.

• 论文 • 上一篇    下一篇

Ab initio Calculations of Magnetic Properties of Fe16N2

李丹;顾有松;聂祚仁;王波;严辉   

  1. 北京工业大学
  • 收稿日期:2006-02-23 修回日期:2006-04-03 出版日期:2006-11-28 发布日期:2009-10-10
  • 通讯作者: Dan LI

Ab initio Calculations of Magnetic Properties of Fe16N2

Dan LI, Yousong GU, Zuoren NIE, Bo WANG, Hui YAN   

  1. College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China...
  • Received:2006-02-23 Revised:2006-04-03 Online:2006-11-28 Published:2009-10-10
  • Contact: Dan LI

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关键词: 第一性原理, 磁学性能, Fe16N2系统

Abstract: 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.

Key words: Ab initio calculations, Magnetic properties, Fe16N2