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| VOLUME 118 (2023) | ISSUE 10 | PAGE 733 |
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Rattling phonon modes in quadruple perovskites
Z. V. Pchelkina+*, E. V. Komleva+*, V. Yu. Irkhin+, Y. Long×°, S. V. Streltsov+*
+Institute of Metal Physics, 620108 Ekaterinburg, Russia *Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 620002 Ekaterinburg, Russia ×Institute of Physics, Chinese Academy of Sciences, 100190 Beijing, China °Songshan Lake Materials Laboratory, Dongguan, 523808 Guangdong, China
Abstract
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. |