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arXiv · 1805.01257

Dimerization in honeycomb Na2RuO3 under pressure: a DFT study

D. D. Gazizova·A. V. Ushakov·S. V. Streltsov
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Abstract

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the 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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D. D. Gazizova, A. V. Ushakov, S. V. Streltsov. 2018-05-03. Dimerization in honeycomb Na2RuO3 under pressure: a DFT study. https://doi.org/10.1134/s0021364018080015

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