Real-Time Evolution of the Electron Clouds of Transition Metal Ions: Possible Electron-Pairing Medium in Unconventional High-Temperature Superconductors

The electron-pairing mechanism in unconventional high-temperature superconductors (HTS) has not been resolved. We proposed that the electron-pairing medium of unconventional HTS is the change of the electron clouds of transition metal ions, which is analogous to the lattice vibration in conventional superconductors. Real-time evolution of the electron clouds of transition metal ions under excitations in La₂Fe₂As₂O₂, FeSe sheet, and HgBa₂Ca₂Cu₃O₈ was calculated by the time-dependent density functional theory (TDDFT). The characteristic frequencies are 160 meV, 190 meV, and 250 meV, respectively. The frequencies are close to that of the lattice vibration in conventional HTS at high pressures, showing that the change of the electron clouds of the transition metal ions can be the electron-pairing medium.