Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study

详细

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.