Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides

Yuki Matsuda; Naoya Iwahara; Katsumi Tanigaki; Liviu F. Chibotaru

doi:10.1103/PhysRevB.98.165410

Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides

Yuki Matsuda, Naoya Iwahara, Katsumi Tanigaki, Liviu F. Chibotaru

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, a theoretical framework to adequately extract the information on the complicated vibronic dynamics from infrared spectra is still lacking. In this work, the first-principles theory of the infrared spectra of dynamical Jahn-Teller system is developed and applied to the Mott-insulating Cs3C60. With the calculated coupling parameters for Jahn-Teller and infrared active vibrational modes, the manifestation of the dynamical Jahn-Teller effect in infrared spectra is elucidated. In particular, the temperature evolution of the infrared line shape is explained. The transformation of the latter into Fano resonance type in metallic fulleride is discussed on the basis of obtained results.

Original language	English
Article number	165410
Journal	Physical Review B
Volume	98
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevB.98.165410
Publication status	Published - 2018 Oct 5

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides",

abstract = "The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, a theoretical framework to adequately extract the information on the complicated vibronic dynamics from infrared spectra is still lacking. In this work, the first-principles theory of the infrared spectra of dynamical Jahn-Teller system is developed and applied to the Mott-insulating Cs3C60. With the calculated coupling parameters for Jahn-Teller and infrared active vibrational modes, the manifestation of the dynamical Jahn-Teller effect in infrared spectra is elucidated. In particular, the temperature evolution of the infrared line shape is explained. The transformation of the latter into Fano resonance type in metallic fulleride is discussed on the basis of obtained results.",

author = "Yuki Matsuda and Naoya Iwahara and Katsumi Tanigaki and Chibotaru, {Liviu F.}",

note = "Funding Information: We would like to thank H. Alloul, K. Kamar{\'a}s, and E. Tosatti for useful discussions. N.I. was supported by a Japan Society for the Promotion of Science Overseas Research Fellowship. K.T. acknowledges the Scientific Research Funds, the World Premier International Research Center Initiative (WPI) from Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, and the Grant in Aid for Scientific Research (Grants No. 17-18H05326, No. 18H04304, No. 18H03883, and No. 18H03858) and thermal management of Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology agency (JST). Publisher Copyright: {\textcopyright} 2018 American Physical Society.",

year = "2018",

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doi = "10.1103/PhysRevB.98.165410",

language = "English",

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AU - Matsuda, Yuki

AU - Iwahara, Naoya

AU - Tanigaki, Katsumi

AU - Chibotaru, Liviu F.

N1 - Funding Information: We would like to thank H. Alloul, K. Kamarás, and E. Tosatti for useful discussions. N.I. was supported by a Japan Society for the Promotion of Science Overseas Research Fellowship. K.T. acknowledges the Scientific Research Funds, the World Premier International Research Center Initiative (WPI) from Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan, and the Grant in Aid for Scientific Research (Grants No. 17-18H05326, No. 18H04304, No. 18H03883, and No. 18H03858) and thermal management of Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology agency (JST). Publisher Copyright: © 2018 American Physical Society.

PY - 2018/10/5

Y1 - 2018/10/5

N2 - The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, a theoretical framework to adequately extract the information on the complicated vibronic dynamics from infrared spectra is still lacking. In this work, the first-principles theory of the infrared spectra of dynamical Jahn-Teller system is developed and applied to the Mott-insulating Cs3C60. With the calculated coupling parameters for Jahn-Teller and infrared active vibrational modes, the manifestation of the dynamical Jahn-Teller effect in infrared spectra is elucidated. In particular, the temperature evolution of the infrared line shape is explained. The transformation of the latter into Fano resonance type in metallic fulleride is discussed on the basis of obtained results.

AB - The fine structure and temperature evolution of infrared spectra have been intensively used to probe the nature of Jahn-Teller dynamics in correlated materials. At the same time, a theoretical framework to adequately extract the information on the complicated vibronic dynamics from infrared spectra is still lacking. In this work, the first-principles theory of the infrared spectra of dynamical Jahn-Teller system is developed and applied to the Mott-insulating Cs3C60. With the calculated coupling parameters for Jahn-Teller and infrared active vibrational modes, the manifestation of the dynamical Jahn-Teller effect in infrared spectra is elucidated. In particular, the temperature evolution of the infrared line shape is explained. The transformation of the latter into Fano resonance type in metallic fulleride is discussed on the basis of obtained results.

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Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides

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