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Ab initio parametrized polarizable force field for rutile-type SnO2

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Abstract

We report a new, polarizable classical force field for the rutile-type phase of SnO2, casserite. This force field has been parametrized using results from ab initio (density functional theory) calculations as a basis for fitting. The force field was found to provide structural, dynamical and thermodynamic properties of tin oxide that compare well with both ab initio and experimental results at ambient and high pressures.

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Acknowledgments

Authors would like to acknowledge Dr. Marek Paściak, Australian National University, for fruitful discussion.

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Authors and Affiliations

  1. School of Chemistry, The University of Sydney, Sydney, NSW, 2006, Australia

    Wojciech Miiller & Chris D. Ling

  2. Braggs Institute, ANSTO, Locked Bag 2001, Kirrawee DC, NSW, 2232, Australia

    Wojciech Miiller & Gordon J. Kearley

Authors
  1. Wojciech Miiller
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  2. Gordon J. Kearley
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  3. Chris D. Ling
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Correspondence to Wojciech Miiller.

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Miiller, W., Kearley, G.J. & Ling, C.D. Ab initio parametrized polarizable force field for rutile-type SnO2 . Theor Chem Acc 131, 1216 (2012). https://doi.org/10.1007/s00214-012-1216-9

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