Stability of the ferromagnetic state in a mixed sp2sp3 carbon system

L. Pisani, B. Montanari, and N. M. Harrison
Phys. Rev. B 80, 104415 – Published 14 September 2009

Abstract

In the search for an all-carbon structure that is ferromagnetic at room temperature, Ovchinnikov et al. [J. Mol. Struct. THEOCHEM 251, 133 (1991); J. Mol. Struct. THEOCHEM 251, 141 (1991)] identified a possible candidate in a crystal with both sp2 and sp3 hybridization by means of ab initio calculations on its fragments. We have examined the structural and magnetic stability of this system in its crystalline form using hybrid density functional theory. It is found that the system is structurally unstable with respect to a previously discovered, spinless carbon polymorph. Also, the present periodic calculations show that the approach based on the examination of the magnetic properties of fragments is misleading when used to predict long-range electronic and spin interactions in this class of materials.

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  • Received 5 May 2009

DOI:https://doi.org/10.1103/PhysRevB.80.104415

©2009 American Physical Society

Authors & Affiliations

L. Pisani1, B. Montanari2,*, and N. M. Harrison1,3

  • 1Department of Chemistry, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom
  • 2STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, United Kingdom
  • 3STFC Daresbury Laboratory, Daresbury, Warrington WA4 4AD, United Kingdom

  • *Corresponding author. barbara.montanari@stfc.ac.uk

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Vol. 80, Iss. 10 — 1 September 2009

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