Orbital Peierls mechanism of the formation of molecular clusters in Na2Ti3Cl8 and in similar systems

Abstract

Recently the structural transition in Na2Ti3Cl8 at 200 K with the formation of triangular Ti3 clusters was studied by ab-initio calculations in PRL 124, 167203 (2020). It was concluded on the basis of the DFT+U results that the usual band effects are not sufficient to explain this transition. The authors then invoked magnetic mechanisms, including complicated factors such as biquadratic and ring exchanges. We point out that this overcomplicated description is unnecessary, and that the formation of trimers, or breathing kagome lattice in Na2Ti3Cl8, and in many other systems, has very simple, almost trivial explanation basing on the orbital-driven Peierls transition.

References in corpus (4)

• Orbital effects in solids: basics, recent progress and opportunities
• Possible valence-bond condensation in the frustrated cluster magnet LiZn2Mo3O8
• The role of defects in the metal-insulator transition in VO${}_2$ and V${}_2$O${}_3$
• Orbital Peierls mechanism of the formation of molecular clusters in Na2Ti3Cl8 and in similar systems

Cited by in corpus (2)

• Orbital Peierls mechanism of the formation of molecular clusters in Na2Ti3Cl8 and in similar systems
• Response to comment on "Spin-lattice coupling and the emergence of the trimerized phase in the $S=1$ kagome antiferromagnet Na${}_2$Ti${}_3$Cl${}_8$", Phys. Rev. Lett. 124, 167203 (2020)