Structural Transition of Li2RuO3 Induced by Molecular-Orbit Formation
Yoko Miura, Masatoshi Sato, Youichi Yamakawa, Tatsuro Habaguchi, and, Yoshiaki Ono
TL;DR
This paper investigates the structural transition in Li2RuO3 at 540 K, showing that Ru-Ru molecular-orbit formation drives the transition and explains the insulating behavior in the low-temperature phase.
Contribution
It provides a theoretical band structure analysis confirming that Ru-Ru molecular-orbit formation causes the structural transition in Li2RuO3.
Findings
Structural transition driven by Ru-Ru molecular-orbit formation
Band structure calculations explain insulating behavior
Lattice distortion associated with Ru-Ru pairing
Abstract
A pseudo honeycomb system Li2RuO3 exhibits a second-order-like transition at temperature T=Tc=540 K to a low-T nonmagnetic phase with a significant lattice distortion forming Ru-Ru pairs. For this system, we have calculated the band structure, using the generalized gradient approximation (GGA) in both the high- and low- T phases, and found that the results of the calculation can naturally explain the insulating behavior observed in the low-T phase. The detailed characters of the Ru 4d t2g bands obtained by the tight-binding fit to the calculated dispersion curves show clear evidence that the structural transition is driven by the formation of the Ru-Ru molecular-orbits, as proposed in our previous experimental studies.
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