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Superconductivity and phase transitions in Kagome compound Pd3P2S8from first-principles calculation
Bin Li1, Yeqian Yang2, Yuxiang Fan1
1School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, People's Republic of China.
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Pd3P2S8is a semiconductor that contains Kagome lattices, which exhibits various physical phenomena. Structural searches of Pd3P2S8in the pressure range from 0 to 120 GPa have revealed two phases of the space groupP3‾m1(designated asP3‾m1-1 andP3‾m1-2) and two phases of the space groupC2/m(designated asC2/m-1 andC2/m-2), with all butC2/m-2 phase being dynamically stable. Electron-phonon calculations combined with Bardeen-Cooper-Schrieffer's argument have shown that both phases are superconductors. Notably, theP3‾m1-1 phase undergoes a semiconductor-to-superconductor transition, with superconducting critical temperature (Tc) increasing up to a maximum of 9.13 K at 70 GPa. BothC2/m-1 andP3‾m1-2 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.
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