Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T00: Poster Session III (1pm-4pm PST)
1:00 PM,
Thursday, March 9, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: T00.00146 : Vibronic excitations in resonant inelastic x-ray scattering spectra of K2RuCl6
Presenter:
Naoya Iwahara
(Chiba University)
Authors:
Naoya Iwahara
(Chiba University)
Shouta Shikano
(Chiba University)
Vieru Veacheslav
(Maastricht University)
Recently, to search the excitonic magnetism, the local quantum states of a cubic Ru compound, K2RuCl6, were experimentally investigated using Ru L3-edge resonant inelastic scattering (RIXS) [2].
The experimental RIXS spectra, however, show an unexpectedly small spin-orbit gap and broad peak around the spin-orbit levels.
The authors attribute the former to the dynamical Jahn-Teller effect in the excited states.
In this work, we address these two issues with ab initio calculations.
We confirmed the presence of the dynamic Jahn-Teller effect in the excited states by using ab initio calculations as in Ref. [3].
Then, we derived a formula of RIXS spectra of the dynamic Jahn-Teller system, and applied it to K2RuCl6 with the ab initio model.
We found that the calculated vibronic levels agree well with the spin-orbit gap, and the electronic peak splits into several vibronic peaks, which makes the experimental peak broad.
[1] G. Khaliullin, Phys. Rev. Lett. 111, 197201 (2013).
[2] H. Takahashi et al., Phys. Rev. Lett. 127, 227201 (2021).
[3] N. Iwahara, V. Vieru, and L. F. Chibotaru, Phys. Rev. B 98, 075138 (2018).
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