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Effect of nucleated Cu phase on magnetic properties and electronic structures in bcc Fe: Ab initio study

J. Appl. Phys. 106, 083910 (2009); doi:10.1063/1.3248300

Published 28 October 2009

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Heechae Choi, Chiho Kim, and Yong-Chae Chung
Department of Materials Science and Engineering, Hanyang University, 17 Haengdang-dong, Seongdong-gu, Seoul 133-791, Republic of Korea
Using the first-principles calculations, the change in magnetism and electronic structures during Cu nucleation in bcc Fe system was investigated. For modeling the Fe-rich bcc FeCu alloy, FexCu1−x (x>=0.75) were employed in the supercell system. Nonmagnetic Cu atoms were precipitated on the (100) plane of bcc Fe crystal, whereas the magnetized Cu atoms preferred to be precipitated on the (110) plane. Magnetization energies showed a linear decrease as the Cu concentration increased in bcc Fe. The magnetic moments of Fe atoms increased for larger concentration of Cu atoms. Electron density of states showed that the enhanced magnetic moment of Fe atoms resulted from the shift of minority spin states toward higher levels, which was associated with the bond formation between Cu and Fe atoms. ©2009 American Institute of Physics
History: Received 23 January 2009; accepted 20 September 2009; published 28 October 2009
Permalink: http://link.aip.org/link/?JAPIAU/106/083910/1
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KEYWORDS and PACS

Keywords
PACS
  • 75.30.Cr
    Saturation moments and magnetic susceptibilities in magnetically ordered materials
  • 75.60.Ej
    Magnetization curves, hysteresis, Barkhausen and related effects
  • 71.15.-m
    Methods of electronic structure calculations (condensed matter)
  • 71.20.Be
    Electronic structure of crystalline transition metals and alloys
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-8979 (print)   1089-7550 (online)
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