Superconductivity and phase transitions in Kagome compound Pd3P2S8from first-principles calculation

Bin Li; Yeqian Yang; Yuxiang Fan; Cong Zhu; Shengli Liu; Zhixiang Shi

doi:10.1088/1361-648X/acf42f

Superconductivity and phase transitions in Kagome compound Pd₃P₂S₈from first-principles calculation

J Phys Condens Matter. 2023 Sep 7;35(49). doi: 10.1088/1361-648X/acf42f.

Authors

Bin Li¹, Yeqian Yang², Yuxiang Fan¹, Cong Zhu², Shengli Liu¹, Zhixiang Shi³

Affiliations

¹ School of Science, Nanjing University of Posts and Telecommunications, Nanjing 210023, People's Republic of China.
² College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, People's Republic of China.
³ School of Physics, Southeast University, Nanjing 211189, People's Republic of China.

PMID: 37625417
DOI: 10.1088/1361-648X/acf42f

Abstract

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.

Keywords: Kagome; high pressures; phase transition; superconductivity.