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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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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DOI: https://doi.org/10.1134/S0021364018080015