Superconductivity and phase transitions in Kagome compound Pd3P2S8 from first-principles calculation

Abstract

Pd3P2S8 is a semiconductor that contains Kagome lattices, which exhibits various physical phenomena. Structural searches of Pd3P2S8 in the pressure range from 0 to 120 GPa have revealed two phases of the space group (designated as -1 and -2) and two phases of the space group (designated as -1 and -2), with all but -2 phase being dynamically stable. Electron–phonon calculations combined with Bardeen–Cooper–Schrieffer’s argument have shown that both phases are superconductors. Notably, the -1 phase undergoes a semiconductor-to-superconductor transition, with superconducting critical temperature () increasing up to a maximum of 9.13 K at 70 GPa. Both -1 and -2 phases exhibit superconductivity at 0 GPa. Our calculations demonstrate several new superconducting phases of Pd3P2S8, providing a pathway and platform for exploring superconductivity in materials with Kagome lattices and expanding the options for studying such lattices.