Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study

• Published in: JETP letters Vol. 107; no. 8; pp. 483 - 487
• Main Authors: Gazizova, D. D., Ushakov, A. V., Streltsov, S. V.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-04-2018; Springer Nature B.V
• Subjects: Atomic; Biological and Medical Physics; Biophysics; Condensed Matter; Density functional theory; Dimerization; Dimers; Honeycomb construction; Magnetic properties; Molecular; Optical and Plasma Physics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Pressure; Quantum Information Technology; Solid State Physics; Spintronics
• ISSN: 0021-3640; 1090-6487
• DOI: 10.1134/S0021364018080015

The structural properties of Na
2
RuO
3
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 Li
2
RuO
3
(at ambient pressure) and is characterized by the
P
2
1
/
m
space group. Ru ions form dimers in this phase and one may expect strong modification of the electronic and magnetic properties in Na
2
RuO
3
at pressure higher than 3 GPa.