Oxygen vacancies in cubic ZrO2 nanocrystals studied by an ab initio embedded cluster method

D. Muñoz Ramo, P. V. Sushko, J. L. Gavartin, and A. L. Shluger
Phys. Rev. B 78, 235432 – Published 23 December 2008


We have developed an embedded cluster method for the calculation of the electronic structure and properties of point defects in cubic ZrO2 nanocrystallites. The accuracy of the method is tested through a detailed comparison of the atomic and electronic structures of the perfect lattice and defect properties with the results of periodic calculations. The optical absorption and magnetic properties of oxygen vacancies with charge states ranging from +2|e| to 2|e| are calculated. Furthermore, the method can be used to study the magnetic, optical, photoluminescence, chemical, and other properties of pure and doped ZrO2 powders and their mixtures with other materials.

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  • Received 29 July 2008


©2008 American Physical Society

Authors & Affiliations

D. Muñoz Ramo1,2, P. V. Sushko1,3, J. L. Gavartin4, and A. L. Shluger1,3

  • 1Department of Physics and Astronomy and the London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 2Department of Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, S-75121 Uppsala, Sweden
  • 3WPI Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan
  • 4Accelrys Inc., 334 Cambridge Science Park, Cambridge CB4 0WN, United Kingdom

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Vol. 78, Iss. 23 — 15 December 2008

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