Magnetization of iron clusters from first-principles calculations

ORAL

Abstract

The magnetic moment of Fe clusters as function of number of atoms has been observed to show a slow decrease from the isolated atom value (4 Bohr magnetons) to its bulk value of 2.2 Bohr magnetons per atom. In addition, a series of peaks has been observed, for which the causes are not yet fully understood (see Billas, Chatelain, and de Heer, Science, 1994). We analyze the dependence of total magnetic moment, local magnetic moment, cohesive energy and other physical quantities in iron clusters Fe$_n$ ( $1 < n < 250$ ), and compare these results with available experimental data. We use a real-space method, pseudopotentials and first-principles DFT to obtain the properties of the cluster in its ground state. Calculations are done using the PARSEC code ( www.ices.utexas.edu/parsec ). We also discuss some of the recently developed capabilities of PARSEC.

*Supported by DOE under Grants DE-FG02-03ER25585/15491, NSF grant DMR-0551195 and NERSC

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Authors

  • James Chelikowsky

    • University of Texas at Austin
    • University of Texas
    • The University of Texas at Austin
    • Department of Physics and Chemical Engineering, Institute of Computational Engineering and Sciences, University of Texas, Austin, Texas 78712, USA

  • Murilo Tiago

    • University of Minnesota, Twin Cities
    • University of Minnesota

  • Shen LI

    • Rutgers University
    • Department of Physics and Astronomy, Rutgers the State University of New Jersey, Piscataway, NJ 08854,USA

  • Manuel Alemany

    • Universidade de Santiago de Compostela, Spain
    • Departamento de F\&#039;{\i}sica de la Materia Condensada,Facultad de F\&#039;{\i}sica, Universidad de Santiago de Compostela, E-15872, Spain

  • Yunkai Zhou

  • Yousef Saad

    • University of Minnesota