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First-Principles Simulations of Atomic Structure and Magnetism in Fe Nanoparticles

  • A. V. Postnikov (a1), P. Entel (a1) and José M. Soler (a2)

Abstract

The properties of small clusters Fe3 and Fe5, in which the non-collinearity of magnetic density is expected to be important, and of larger nanoparticles (consisting of up to 62 atoms) are studied from first principles making use of density functional theory, norm-conserving pseudopotential and numerical local orbitals method, as implemented in the SIESTA code. We concentrate on the interplay of lattice relaxation, mostly pronounced near the surface of particles, and the particles' magnetic characteristics. Previously obtained theoretical findings of enhanced magnetic moments in outer shells of nanoparticles are confirmed. These results are refined by taking structure relaxation into account and by considering more representative bcc- and fcc-related particles; moreover, we allowed antiferromagnetic ordering along with ferromagnetic one.

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1. Sánchez-Portal, D., Ordejón, P., Artacho, E. and Soler, J.M., Int. J. Quant. Chem. 65, 453 (1997); E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García and J.M. Soler, Phys. Stat. Solidi (b) 215, 809 (1999); J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón and D. Sánchez-Portal, http://arXiv.org/abs/cond-mat/0111138.
2. Izquierdo, J., Vega, A., Balbás, L.C., Sánchez-Portal, D., Junquera, J., Artacho, E., Soler, J.M., and Ordejón, P., Phys. Rev. B 61, 13639 (2000).
3. Diéguez, O., Alemany, M.M.G., Rey, C., Ordejón, P., and Gallego, L.J., Phys. Rev. B 63, 205407 (2001).
4. Postnikov, A.V., Entel, P. and Soler, J.M., http://arXiv.org/abs/cond-mat/0109540.
5. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys.Rev.Lett. 77, 3865 (1996).
6. Oda, T., Pasquarello, A. and Car, R., Phys. Rev. Lett. 80, 3622 (1998).
7. Hobbs, D., Kresse, G. and Hafner, J., Phys. Rev. B 62, 11556 (2000).
8. Fujima, N. and Yamaguchi, T., Mater. Sci. Eng. A 217–218, 295 (1996).

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