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Browse Journals & Magazines > Journal of Applied Physics ...> Volume:105 Issue:7 Help

Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method

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1 Author(s)
Kitagawa, Isao ; Advanced Research Laboratory, Hitachi, Ltd., Kokubunji, Tokyo 185-8601, Japan

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The electronic structure and magnetic moment of Nd2Fe14B and Dy2Fe14B were calculated by using the linear-combination-of-localized-pseudo-atomic-orbital (LCPAO) method. Magnetic moments of iron atoms in Nd2Fe14B are enhanced by spin-orbit interaction and are in good agreement with experiments. The full relativistic treatment improves calculation of the magnetic moment. In Dy2Fe14B, the total magnetic moment is 12.75 μB/f.u., which is in good agreement with experimental data, 11.3 μB/f.u. The magnetic moment calculation obtained by using LCPAO is suitable for large-scale systems with rare-earth elements.

Published in:
Journal of Applied Physics  (Volume:105 ,  Issue: 7 )

Date of Publication: Apr 2009

Page(s):
07E502 - 07E502-3
ISSN :
0021-8979
Digital Object Identifier :
10.1063/1.3068458
Product Type:
Journals & Magazines
Date of Current Version :
24 June 2009
Issue Date :
Apr 2009

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