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Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study

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Abstract

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the nonmagnetic generalized gradient approximation (GGA). We found that one may expect a structural transition at ∼3 GPa. This structure at the high-pressure phase is exactly the same as the low-temperature structure of Li2RuO3 (at ambient pressure) and is characterized by the P21/m space group. Ru ions form dimers in this phase and one may expect strong modification of the electronic and magnetic properties in Na2RuO3 at pressure higher than 3 GPa.

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Authors and Affiliations

  1. Ural Federal University, Yekaterinburg, 620002, Russia

    D. D. Gazizova & S. V. Streltsov

  2. Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg, 620041, Russia

    D. D. Gazizova, A. V. Ushakov & S. V. Streltsov

Authors
  1. D. D. Gazizova
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  2. A. V. Ushakov
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  3. S. V. Streltsov
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Correspondence to D. D. Gazizova.

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Gazizova, D.D., Ushakov, A.V. & Streltsov, S.V. Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study. Jetp Lett. 107, 483–487 (2018). https://doi.org/10.1134/S0021364018080015

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