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Applied Physics Letters / Volume 95 / Issue 2 / MAGNETISM AND SUPERCONDUCTIVITY

Appl. Phys. Lett. 95, 022515 (2009); http://dx.doi.org/10.1063/1.3168512 (3 pages)

Origin of large moments in MnxSi1−x at small x

M. Shaughnessy1, C. Y. Fong1, Ryan Snow1, Kai Liu1, J. E. Pask2, and L. H. Yang2

1Department of Physics, University of California, Davis, California 95616-8677, USA
2Condensed Matter and Materials Division, Lawrence Livermore National Laboratory, Livermore, California 94551, USA

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(Received 3 May 2009; accepted 13 June 2009; published online 16 July 2009)

Recently, the magnetic moment/Mn, M, in MnxSi1−x was measured to be 5.0 μB/Mn, at x = 0.1%. To understand this observed M, we investigate several MnxSi1−x models of alloys using first-principles density functional methods. The only model giving M = 5.0 was a 513-atom cell having the Mn at a substitutional site, and Si at a second-neighbor interstitial site. The observed large moment is a consequence of the weakened d-p hybridization between the Mn and one of its nearest neighbor Si atoms, resulting from the introduction of the second-neighbor interstitial Si. Our result suggests a way to tune the magnetic moments of transition metal doped semiconductors.

© 2009 American Institute of Physics

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KEYWORDS and PACS

Keywords

density functional theory, interstitials, magnetic moments, manganese compounds, semiconductor materials, semimagnetic semiconductors

PACS

  • 75.30.Cr

    Saturation moments and magnetic susceptibilities

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 61.72.jj

    Interstitials

  • 75.50.Pp

    Magnetic semiconductors

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3168512

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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