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Title: Electronic structure and Fe moment distribution in Nd{sub 5}Fe{sub 17}

Abstract

The electronic structure and the Fe moment distribution in Nd{sub 5}Fe{sub 17} are calculated using the first-principles orthogonalized linear combination of atomic orbitals method. It is shown that there is no obvious correlation of the Fe moment with the nearest neighbor Fe-Fe separations. There is a reasonable correlation with the number of nearest Fe neighbors, N{sub NN} except for N{sub NN}=12. When the averaged Fe moments within the same group of Fe atoms of same N{sub NN} are plotted against the average Fe-Fe distances, the results are in good agreement with similar data derived from neutron diffraction analysis. The calculated total moment per formula unit and the average Fe moment are also in good agreement with experimental values. (c) 2000 American Institute of Physics.

Authors:
 [1];  [1];  [1]
  1. Department of Physics, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States)
Publication Date:
OSTI Identifier:
20216209
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 87; Journal Issue: 9; Other Information: PBD: 1 May 2000; Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; INTERMETALLIC COMPOUNDS; NEODYMIUM ALLOYS; IRON ALLOYS; ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; MAGNETIC MATERIALS; THEORETICAL DATA

Citation Formats

Gu, Zong-quan, Xu, Yong-Nian, and Ching, W. Y. Electronic structure and Fe moment distribution in Nd{sub 5}Fe{sub 17}. United States: N. p., 2000. Web. doi:10.1063/1.373148.
Gu, Zong-quan, Xu, Yong-Nian, & Ching, W. Y. Electronic structure and Fe moment distribution in Nd{sub 5}Fe{sub 17}. United States. doi:10.1063/1.373148.
Gu, Zong-quan, Xu, Yong-Nian, and Ching, W. Y. Mon . "Electronic structure and Fe moment distribution in Nd{sub 5}Fe{sub 17}". United States. doi:10.1063/1.373148.
@article{osti_20216209,
title = {Electronic structure and Fe moment distribution in Nd{sub 5}Fe{sub 17}},
author = {Gu, Zong-quan and Xu, Yong-Nian and Ching, W. Y.},
abstractNote = {The electronic structure and the Fe moment distribution in Nd{sub 5}Fe{sub 17} are calculated using the first-principles orthogonalized linear combination of atomic orbitals method. It is shown that there is no obvious correlation of the Fe moment with the nearest neighbor Fe-Fe separations. There is a reasonable correlation with the number of nearest Fe neighbors, N{sub NN} except for N{sub NN}=12. When the averaged Fe moments within the same group of Fe atoms of same N{sub NN} are plotted against the average Fe-Fe distances, the results are in good agreement with similar data derived from neutron diffraction analysis. The calculated total moment per formula unit and the average Fe moment are also in good agreement with experimental values. (c) 2000 American Institute of Physics.},
doi = {10.1063/1.373148},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 9,
volume = 87,
place = {United States},
year = {2000},
month = {5}
}