Dimerization in honeycomb Na2RuO3 under pressure: a DFT study

TL;DR

This study uses density functional theory to investigate how Na2RuO3's structure changes under pressure, predicting a transition at around 3 GPa that leads to Ru dimerization and potential modifications in electronic and magnetic properties.

Contribution

It provides the first detailed DFT analysis of pressure-induced structural transition and dimerization in Na2RuO3, linking it to known phases of Li2RuO3.

Findings

Structural transition at ~3 GPa predicted.

High-pressure phase matches Li2RuO3 low-temperature structure.

Ru ions form dimers, affecting electronic and magnetic properties.

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.