Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO from a phonon perspective
arXiv:2306.09669 · doi:10.1007/s11433-024-2388-y
Abstract
The infinite-layer cuprate CuO ( Ca, Sr, Ba) has the simplest crystal structure among numerous cuprate superconductors and can serve a prototypical system to explore the unconventional superconductivity. Based on the first-principles electronic structure calculations, we have studied the electronic and magnetic properties of the infinite-layer cuprate SrCuO from a phonon perspective. We find that interesting fluctuations of charges, electrical dipoles, and local magnetic moments can be induced by the zero-point vibrations of phonon modes in SrCuO upon the hole doping. Among all optical phonon modes of SrCuO in the antiferromagnetic Néel state, only the mode that involves the full-breathing O vibrations along the Cu-O bonds can cause significant fluctuations of local magnetic moments on O atoms and dramatic charge redistributions between Cu and O atoms. Notably, due to the zero-point vibration of the mode, both the charge fluctuations on Cu and the electrical dipoles on O show a dome-like evolution with increasing hole doping, quite similar to the experimentally observed behavior of the superconducting ; in comparison, the fluctuations of local magnetic moments on O display a monotonic enhancement along with the hole doping. Further analyses indicate that around the optimal doping, there exist a large softening in the frequency of the phonon mode and a van Hove singularity in the electronic structure close to the Fermi level, suggesting potential electron-phonon coupling. Our work reveals the important role of the full-breathing O phonon mode playing in the infinite-layer SrCuO, which may provide new insights in understanding the cuprate superconductivity.
arXiv comment7 pages, 4 figures, 1 table
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