Magnetic anisotropy energies of metal–benzene sandwiches

  1. Yuriy Mokrousov1,2,
  2. Nicolae Atodiresei1,*,
  3. Gustav Bihlmayer1,
  4. Stefan Blügel1

Article first published online: 24 JUL 2006

DOI: 10.1002/qua.21139

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology

Volume 106, Issue 15, pages 3208–3213, 2006

Additional Information

How to Cite

Mokrousov, Y., Atodiresei, N., Bihlmayer, G. and Blügel, S. (2006), Magnetic anisotropy energies of metal–benzene sandwiches. International Journal of Quantum Chemistry, 106: 3208–3213. doi: 10.1002/qua.21139

Author Information

  1. 1

    Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

  2. 2

    Institute of Applied Physics, University of Hamburg, D-20355 Hamburg, Germany

*Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

Publication History

  1. Issue published online: 26 SEP 2006
  2. Article first published online: 24 JUL 2006
  3. Manuscript Accepted: 16 MAY 2006
  4. Manuscript Received: 11 APR 2006

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Keywords:

  • benzene sandwiches;
  • electronic and magnetic structure;
  • magnetic anisotropy;
  • anisotropic magnetoresistance

Abstract

We report on ab initio calculations of the electronic and magnetic properties of metal–benzene sandwiches Mn(C6H6)m (M = V, Nb, Ta) and infinite wires, obtained by an infinite repetition of metal–benzene half-sandwiches, based on the density functional theory (DFT) in the generalized gradient approximation (GGA). Because of the increasing influence of the spin-orbit interaction on the magnetic properties, as going from V to Ta, a significant increase of the magnetic anisotropy energy (MAE) in the molecules is observed. In particular, an infinite Nb–benzene wire is predicted to change its ballistic conductance upon changing of magnetization direction (ballistic anisotropic magnetoresistance). The origin of the peculiar magnetic properties of the molecules is analyzed, and new possible technological applications are proposed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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