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- Title
Dimerization in Honeycomb Na<sub>2</sub>RuO<sub>3</sub> under Pressure: a DFT Study.
- Authors
Gazizova, D. D.; Ushakov, A. V.; Streltsov, S. V.
- 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.
- Subjects
DENSITY functional theory; MAGNETIC properties; ELECTRIC properties; DIMERIZATION; NONMAGNETIC steel
- Publication
JETP Letters, 2018, Vol 107, Issue 8, p483
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/S0021364018080015