Exploring charge and spin fluctuations in infinite-layer cuprate SrCuO_(2)from a phonon perspective

The infinite-layer cuprate ACu O_(2)(A=Ca,Sr,Ba)possesses the simplest crystal structure among numerous cuprate superconductors and can serve as 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_(2)from a phonon perspective.We find that interesting fluctuations of charges,electrical dipoles,and local magnetic moments can be induced by the atomic displacements of phonon modes in SrCuO_(2)upon the hole doping.Among all optical phonon modes of SrCuO_(2)in the antiferromagnetic Néel state,only the A_(1g)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 atomic displacements of the A_(1g)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 T_(c);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 exists a large softening in the frequency of the A_(1g)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_(2),which may provide new insights in understanding the cuprate superconductivity.