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.
CITATION STYLE
Gazizova, D. D., Ushakov, A. V., & Streltsov, S. V. (2018). Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study. JETP Letters, 107(8), 483–487. https://doi.org/10.1134/S0021364018080015
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