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[期刊论文]

Ab initio calculations of magnetic properties of Fe16N2

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Author:

Li, Dan (Li, Dan.) | Gu, Yousong (Gu, Yousong.) | Nie, Zuoren (Nie, Zuoren.) (Scholars:聂祚仁) | Unfold

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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.

Keyword:

Nitrides Iron compounds Magnetic properties Magnetic moments Electronic properties

Author Community:

  • [ 1 ] [Li, Dan]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
  • [ 2 ] [Gu, Yousong]Department of Material Physics Chemistry, University of Science and Technology Beijing, Beijing 100083, China
  • [ 3 ] [Nie, Zuoren]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
  • [ 4 ] [Wang, Bo]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China
  • [ 5 ] [Yan, Hui]College of Materials Science and Engineering, Beijing University of Technology, Beijing 100022, China

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Source :

Journal of Materials Science and Technology

ISSN: 1005-0302

Year: 2006

Issue: 6

Volume: 22

Page: 833-838

1 0 . 9 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

30 Days PV: 4

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