Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO2

D. Muñoz Ramo, A. L. Shluger, J. L. Gavartin, and G. Bersuker
Phys. Rev. Lett. 99, 155504 – Published 12 October 2007


We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR g-tensor components are calculated.

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  • Received 17 July 2007


©2007 American Physical Society

Authors & Affiliations

D. Muñoz Ramo1,*, A. L. Shluger1, J. L. Gavartin2, and G. Bersuker3

  • 1Department of Physics and Astronomy, University College London and London Centre for Nanotechnology, Gower Street, London WC1E 6BT, United Kingdom
  • 2Accelrys, 334 Cambridge Science Park, Cambridge, CB4 0WN, United Kingdom
  • 3SEMATECH, 2706 Metropolis Dr., Austin, Texas 78741, USA

  • *Corresponding author.

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Vol. 99, Iss. 15 — 12 October 2007

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