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Rattling Phonon Modes in Quadruple Perovskites

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Rattling phonon modes are known to be the origin of various anomalous physical properties such as superconductivity, suppression of thermal conductivity, enhancement of specific heat etc. By means of DFT + \(U\) calculations we directly show the presence of the rattling mode in the quadruple perovskites CuCu3V4O12 and CuCu3Fe2Re2O12 and argue that this might appear in others as well. It is demonstrated that Cu ions at \(A\) sites vibrate in the center of the icosahedral oxygen O12 cages and the corresponding potential has a complicated form with many local minima.

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Funding

This work was supported by the Russian Science Foundation (project no. 23-42-00069) and by the National Natural Science Foundation of China (grant no. 12261131499).

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Authors and Affiliations

  1. Institute of Metal Physics, Russian Academy of Sciences, 620108, Yekaterinburg, Russia

    Z. V. Pchelkina, E. V. Komleva, V. Yu. Irkhin & S. V. Streltsov

  2. Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 620002, Yekaterinburg, Russia

    Z. V. Pchelkina, E. V. Komleva & S. V. Streltsov

  3. Institute of Physics, Chinese Academy of Sciences, 100190, Beijing, People’s Republic of China

    Y. Long

  4. Songshan Lake Materials Laboratory, 523808, Dongguan, Guangdong, People’s Republic of China

    Y. Long

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  1. Z. V. Pchelkina
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  3. V. Yu. Irkhin
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  4. Y. Long
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Correspondence to S. V. Streltsov.

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Pchelkina, Z.V., Komleva, E.V., Irkhin, V.Y. et al. Rattling Phonon Modes in Quadruple Perovskites. Jetp Lett. 118, 738–741 (2023). https://doi.org/10.1134/S0021364023603202

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