Magnetic properties of small Pt-capped Fe, Co, and Ni clusters: A density functional theory study

Phys. Rev. B 82, 054418 – Published 13 August 2010
Sanjubala Sahoo, Alfred Hucht, Markus E. Gruner, Georg Rollmann, Peter Entel, Andrei Postnikov, Jaime Ferrer, Lucas Fernández-Seivane, Manuel Richter, Daniel Fritsch, and Shreekantha Sil

Abstract

We have undertaken theoretical studies of spin and orbital magnetic moments as well as magnetic anisotropy energies for M13 (M=Fe,Co,Ni) and M13Ptn (n=3,4,5,20) clusters including the spin-orbit coupling in the framework of density functional theory. For all M13 clusters considered we find tendencies for small structural distortions which can be characterized by either Jahn-Teller (JT) or Mackay transformations (MT). The magnetic anisotropy energy (MAE) along with the spin and orbital moments are calculated for M13 icosahedral clusters and the angle-dependent energy differences are modeled using a Néel model with local anisotropies. From our studies, the MAE for JT-distorted M13 clusters are found to be larger relative to the MT clusters and more than two orders of magnitude larger compared to the corresponding bcc or fcc bulk values. In addition, we demonstrate for one example that Pt capping may further enhance the MAE compared to the uncapped JT- and the Mackay-distorted Fe13 cluster.

DOI: http://dx.doi.org/10.1103/PhysRevB.82.054418

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  • Received 21 May 2010
  • Revised 15 July 2010
  • Published 13 August 2010

© 2010 The American Physical Society

Authors & Affiliations

Sanjubala Sahoo*, Alfred Hucht, Markus E. Gruner, Georg Rollmann, and Peter Entel

  • Faculty of Physics and Center for Nanointegration CeNIDE, University of Duisburg–Essen, Lotharstr. 1, D-47048 Duisburg, Germany

Andrei Postnikov

  • LPMD, Paul Verlaine University–Metz, 1 Boulevard Arago, F-57078 Metz, France

Jaime Ferrer and Lucas Fernández-Seivane

  • Departamento de Física, Universidad de Oviedo, 33007 Oviedo, Spain

Manuel Richter and Daniel Fritsch

  • IFW Dresden e.V., P.O. Box 270116, D-01171 Dresden, Germany

Shreekantha Sil

  • Department of Physics, Visva Bharati University, Santiniketan, 731235 West Bengal, India

  • *sanjubala.sahoo@uni-due.de

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